Publications
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2013 |
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2012 |
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C. Antoniak, H. C. Herper, Y. N. Zhang, A. Warland, T. Kachel, F. Stromberg, B. Krumme, C. Weis, K. Fauth, W. Keune, P. Entel, R. Q. Wu, J. Lindner, and H. Wende:
Induced magnetism on silicon in Fe_3Si quasi-Heusler compound
Phys. Rev. B 85, 214432 (2012)
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D. Comtesse, H. C. Herper, A. Hucht and P. Entel:
A first-principles study aided with Monte Carlo simulations of carbon doped iron-manganese alloys
Eur. Phys. J. B 85, 343 (2012) http://dx.doi.org/10.1140/epjb/e2012-30321-x
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Sandra Kauffmann-Weiss, Sven Hamann, Markus E. Gruner, Ludwig Schultz, Alfred Ludwig, Sebastian Fähler:
Enhancing magnetocrystalline anisotropy of the Fe70Pd30 magnetic shape memory alloy by adding Cu
Acta Materialia 60, 6920 (2012) http://dx.doi.org/10.1016/j.actamat.2012.08.001
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A. Grünebohm, A. Hucht, R. Meyer, D. Comtesse, and P. Entel:
Simulation of cluster sintering, dipolar chain formation, and ferroelectric nanoparticulate systems
In A. Lorke, M. Winterer, R. Schmechel, and C. Schulz, eds., Nanoparticles from the gas phase (2012)
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A. Grünebohm, M. Siewert, P. Entel, and C. Ederer:
First-principles study of the influence of (110) strain on the ferroelectric trends of TiO2
Ferroelectrics 429, 31 (2012)
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S. Ener, J. Neuhaus, W. Petry, R. Mole, K. Hradil, M. Siewert, M.E. Gruner, P. Entel, I. Titov, and M. Acet:
Effect of temperature and compositional changes on the phonon properties of Ni-Mn-Ga shape memory alloys
Phys. Rev. B 86, 144305 (2012)
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Sanjeev K. Nayak, Markus E. Gruner, Sung Sakong, Shreekantha Sil, Peter Kratzer, Surjyo N. Behera, and Peter Entel:
Anisotropic ferromagnetism in carbon-doped zinc oxide from first-principles studies
Physical Review B 86, 054441 (2012) http://dx.doi.org/10.1103/PhysRevB.86.054441
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Sandra Kauffmann-Weiss, Sven Hamann, Markus Ernst Gruner, Jörg Buschbeck, Alfred Ludwig, Ludwig Schultz and Sebastian Fähler:
Understanding the Magnetic Shape Memory System Fe–Pd–X by Thin Film Experiments and First-Principles Calculations
Advanced Engineering Materials 14, 724–749 (2012) http://dx.doi.org/10.1002/adem.201200052
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Robert Niemann, Ulrich K. Rößler, Markus E. Gruner, Oleg Heczko, Ludwig Schultz and Sebastian Fähler:
The Role of Adaptive Martensite in Magnetic Shape Memory Alloys
Advanced Engineering Materials 14, 562–581 (2012) http://dx.doi.org/10.1002/adem.201200058
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Mario Siewert, Markus E. Gruner, Alfred Hucht, Heike C. Herper, Antje Dannenberg, Aparna Chakrabarti, Navdeep Singh, Raymundo Arróyave and Peter Entel:
A First-Principles Investigation of the Compositional Dependent Properties of Magnetic Shape Memory Heusler Alloys
Advanced Engineering Materials 14, 530–546 (2012) http://dx.doi.org/10.1002/adem.201200063
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Sanjeev K. Nayak, Andreas Ney, Markus E. Gruner, Gouri S. Tripathi, Surjyo N. Behera, and Peter Entel:
Absence of ferromagnetic interaction in Co-Co nearest neighbor impurity pairs in ZnO: An analysis from GGA+U studies
AIP Conference Proceedings 1461, 261-266 (2012) http://link.aip.org/link/doi/10.1063/1.4736900
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Sanjubala Sahoo, Alfred Hucht, Shreekantha Sil, and Peter Entel:
Exact diagonalization study of quantum spin clusters
AIP Conference Proceedings 1461, 199-204 (2012) http://link.aip.org/link/doi/10.1063/1.4736886
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Peter Entel, Sanjubala Sahoo, Mario Siewert, Markus E. Gruner, Heike C. Herper, Denis Comtesse, Mehmet Acet, Vasiliy D. Buchelnikov, and Vladimir V. Sokolovskiy:
First-principles investigations of caloric effects in ferroic materials
AIP Conference Proceedings 1461, 11-23 (2012) http://link.aip.org/link/doi/10.1063/1.4736867
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Anna Grünebohm, Markus E. Gruner, Peter Entel :
Domain Structure in the Tetragonal Phase of BaTiO3– from Bulk to Nanoparticles
Ferroelectrics 412, 21-30 (2012) http://dx.doi.org/10.1080/00150193.2012.671090
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Peter Entel, Mario Siewert, Markus E. Gruner, Aparna Chakrabarti, Sudipta R. Barman, Vladimir V. Sokolovskiy, Vasiliy D. Buchelnikov:
Optimization of smart Heusler alloys from first principles
Journal of Alloys and Compounds (2012), in print, DOI: 10.1016/j.jallcom.2012.03.005
http://dx.doi.org/10.1016/j.jallcom.2012.03.005
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Markus E. Gruner, Peter Entel, Jan Minár, Svitlana Polesya, Sergei Mankovsky, Hubert Ebert:
Electronic and magnetic trends in martensitically transforming Fe-Pd alloys
Journal of Magnetism and Magnetic Materials (2012), in print, DOI: 10.1016/j.jmmm.2012.02.081
http://dx.doi.org/10.1016/j.jmmm.2012.02.081
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Markus E. Gruner, Sven Hamann, Hayo Brunken, Alfred Ludwig, Peter Entel:
Compositional trends and magnetic excitations in binary and ternary Fe-Pd-X magnetic shape memory alloys
Journal of Alloys and Compounds (2012), in print, DOI: 10.1016/j.jallcom.2012.02.033
http://dx.doi.org/10.1016/j.jallcom.2012.02.033
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P. Entel, A. Dannenberg, M. Siewert, H. C. Herper, M. E. Gruner, D. Comtesse, H.-J. Elmers, M. Kallmayer:
Basic Properties of Magnetic Shape-Memory Materials from First-Principles Calculations
Metallurgical and Materials Transactions A (2012), in print, DOI: 10.1007/s11661-011-0832-7
http://dx.doi.org/10.1007/s11661-011-0832-7
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Markus E. Gruner and Peter Entel:
Competition between ordering, twinning, and segregation in binary magnetic 3d-5d nanoparticles: A supercomputing perspective
International Journal of Quantum Chemistry 112, 277-288 (2012) http://dx.doi.org/10.1002/qua.23254
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S. Aksoy, M. Acet, T. Krenke, E. F. Wassermann, M. Gruner, P. Entel, L. Mañosa, A. Planes and P. P. Deen:
Magnetic Interactions Governing the Inverse Magnetocaloric Effect in Martensitic Ni–Mn-Based Shape-memory Alloys
in: T. Kakeshita, T. Fukuda, A. Saxena, A. Planes (Eds.), Disorder and Strain-Induced Complexity in Functional Materials, Springer Series in Materials Science 148, 67-77 (2012) http://dx.doi.org/10.1007/978-3-642-20943-7_4
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P. Entel, M. E. Gruner, A. Hucht, A. Dannenberg, M. Siewert, H. C. Herper, T. Kakeshita, T. Fukuda, V. V. Sokolovskiy and V. D. Buchelnikov:
Phase Diagrams of Conventional and Inverse Functional Magnetic Heusler Alloys: New Theoretical and Experimental Investigations
in: T. Kakeshita, T. Fukuda, A. Saxena, A. Planes (Eds.), Disorder and Strain-Induced Complexity in Functional Materials, Springer Series in Materials Science 148, 19-47 (2012) http://dx.doi.org/10.1007/978-3-642-20943-7_2
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2011 |
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H. C. Herper, B. Krumme, D. Ebke, C. Antoniak, C. Weis, A. Warland, A. Hütten, H. Wende, and P. Entel:
Co2+xFe1-xSi/MgO(001) Heusler alloys: Influence of off-stoichiometry and lattice distortion on the magnetic properties in bulk and on MgO(001)
J. Appl. Phys. 109, 07E128 (2011)
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B. Krumme, H. C. Herper, D. Erb, C. Weis, C. Antoniak, A. Warland, K. Westerholt, P. Entel, and H. Wende:
Induced magnetic Cu moments and magnetic ordering in Cu_2MnAl thin films on MgO(0 0 1) observed by XMCD
Journal of Physics D: Appl. Phys. 44, 415004 (2011)
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Bhandary, S., Ghosh, S., Herper, H., Wende, H., Eriksson, O., Sanyal, and B. Sanyal:
Graphene as a reversible spin manipulator of molecular magnets
Phys. Rev. Lett. 107, 257202 (2011)
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V.D. Buchelnikov, V.V. Sokolovskiy, S.V. Taskaev, V.V. Khovaylo, A.A. Aliev, L.N. Khanov, A.B. Batdalov, P. Entel, H. Miki, and T. Takagi:
Monte Carlo simulations of the magnetocaloric effect in magnetic Ni-Mn-X (X = Ga, In) Heusler alloys
J. Phys. D: Appl. Phys. 44, 064012 (2011)
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Peter Entel, Sanjubala Sahoo, Alfred Hucht, and Markus E. Gruner:
From Tiny Magnetic Clusters to Functional Magnetic Materials
in: Proceedings of the INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011), AIP Conf. Proc. 1393, 50-53 (2011) http://dx.doi.org/10.1063/1.3653606
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Carolin Antoniak, Markus E. Gruner, Marina Spasova, Anastasia V. Trunova, Florian M. Römer, Anne Warland, Bernhard Krumme, Kai Fauth, Shouheng Sun, Peter Entel, Michael Farle and Heiko Wende:
A guideline for atomistic design and understanding of ultrahard nanomagnets
Nature Communications 2, 528 (2011) http://dx.doi.org/10.1038/ncomms1538
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Sandra Kauffmann-Weiss, Markus E. Gruner, Anja Backen, Ludwig Schultz, Peter Entel, and Sebastian Fähler :
Magnetic Nanostructures by Adaptive Twinning in Strained Epitaxial Films
Physical Review Letters 107, 206105 (2011) http://dx.doi.org/10.1103/PhysRevLett.107.206105
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M. Siewert, M. E. Gruner, A. Dannenberg, A. Chakrabarti, H. C. Herper, M. Wuttig, S. R. Barman, S. Singh, A. Al-Zubi, T. Hickel, J. Neugebauer, M. Gillessen, R. Dronskowski, and P. Entel :
Designing shape-memory Heusler alloys from first-principles
Applied Physics Letters 99, 191904 (2011) http://dx.doi.org/10.1063/1.3655905
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A. Grünebohm. C. Ederer and P. Entel:
First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2
Phys. Rev. B 84, 132105 (2011) http://link.aps.org/doi/10.1103/PhysRevB.84.132105
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Markus E. Gruner and Peter Entel:
Impact of local lattice distortions on the structural stability of Fe-Pd magnetic shape-memory alloys
Physical Review B 83, 214415 (2011) http://dx.doi.org/10.1103/PhysRevB.83.214415
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Peter Entel, Antje Dannenberg, Mario Siewert, Heike C. Herper, Markus E. Gruner, Vasiliy D. Buchelnikov and Volodymyr A. Chernenko:
Composition-Dependent Basics of Smart Heusler Materials from First-Principles Calculations
Materials Science Forum 684, 1 (2011) http://dx.doi.org/10.4028/www.scientific.net/MSF.684.1
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Markus E. Gruner and Peter Entel:
Structural and magnetic properties of ternary Fe1-xMnxPt nanoalloys from first principles
Beilstein Journal of Nanotechnology 2, 162 (2011) http://dx.doi.org/10.3762/bjnano.2.20
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R. Meyer and D. Comtesse:
Vibrational density of states of silicon nanoparticles
Phys. Rev. B (2011), accepted
http://www.thp.uni-due.de/Paper/ralf/sivdos.pdf
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2010 |
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P. Entel, M.E. Gruner, A. Dannenberg, M. Siewert, S.K. Nayak, H.C. Herper, and V.D. Buchelnikov:
Fundamental aspects of magnetic shape memory alloys: Insights from ab initio and Monte Carlo studies
Mater. Sci. Forum 635, 3 (2010)
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V. D. Buchelnikov, V. V. Sokolovskiy, H. C. Herper, H. Ebert, M. E. Gruner, S. V. Taskaev, V. V. Khovaylo, A. Hucht, A. Dannenberg, M. Ogura, H. Akai, M. Acet and P. Entel:
First-principles and Monte Carlo study of magnetostructural transition and magnetocaloric properties of Ni2+xMn1-xGa
Physical Review B 81, 094411 (2010) http://dx.doi.org/10.1103/PhysRevB.81.094411
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Mario Siewert, Markus E. Gruner, Antje Dannenberg and Peter Entel:
Structure, lattice dynamics and Fermi surface of the magnetic shape memory system Co-Ni-Ga from first principles calculations
Physics Procedia 10, 138 (2010) http://dx.doi.org/10.1016/j.phpro.2010.11.089
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Antje Dannenberg, Mario Siewert, Markus E. Gruner, Manfred Wuttig and Peter Entel:
Structural ordering tendencies in the new ferromagnetic Ni-Co-Fe-Ga-Zn Heusler alloys
Physics Procedia 10, 144 (2010) http://dx.doi.org/10.1016/j.phpro.2010.11.090
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Antje Dannenberg, Mario Siewert, Markus E. Gruner, Manfred Wuttig and Peter Entel:
Competing structural ordering tendencies in Heusler-type alloys with high Curie temperatures: Fe2CoGa1-xZnx studied by first-principles calculations
Physical Review B 82, 214421 (2010) http://link.aps.org/doi/10.1103/PhysRevB.82.214421
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Markus Ernst Gruner:
Chemical trends in structure and magnetism of bimetallic nanoparticles from atomistic calculations
J. Phys. D: Appl. Phys. 43, 474008 (2010) http://dx.doi.org/10.1088/0022-3727/43/47/474008
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Peter Entel, Mario Siewert, Antje Dannenberg, Markus Ernst Gruner and Manfred Wuttig:
New Functional Magnetic Shape Memory Alloys from First-Principles Calculations
Mater. Res. Soc. Symp. Proc. 1200E, 1200-G04-01 (2010) http://dx.doi.org/10.1557/PROC-1200-G04-01
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S. Hamann, M. E. Gruner, S. Irsen, J. Buschbeck, C. Bechtold, I. Kock, S. G. Mayr, A. Savan, S. Thienhaus, E. Quandt, S. Fähler, P. Entel and A. Ludwig:
The ferromagnetic shape memory system Fe–Pd–Cu
Acta Materialia 58, 5949-5961 (2010) http://dx.doi.org/10.1016/j.actamat.2010.07.011
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M. Siewert, M. E. Gruner, A. Dannenberg, A. Hucht, S. M. Shapiro, G. Xu, D. L. Schlagel, T. A. Lograsso, and P. Entel:
Electronic structure and lattice dynamics of the magnetic shape-memory alloy Co2NiGa
Physical Review B 82, 064420 (2010) http://link.aps.org/doi/10.1103/PhysRevB.82.064420
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S. Sahoo, A. Hucht, M. E. Gruner, G. Rollmann, P. Entel, A. Postnikov, J. Ferrer, L. Fernández-Seivane, M. Richter, D. Fritsch, and S. Sil:
Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study
Physical Review B 82, 054418 (2010) http://link.aps.org/doi/10.1103/PhysRevB.82.054418
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Antje Dannenberg, Markus Ernst Gruner, Manfred Wuttig and Peter Entel :
First-principles study of ferromagnetic Ni2CoGa(Zn) alloys in the Heusler and the inverse Heusler structure
Mater. Res. Soc. Symp. Proc. 1200E, 1200-G04-03 (2010) http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=24694&DID=324579
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Markus Ernst Gruner:
First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys
Mater. Res. Soc. Symp. Proc. 1200E, 1200-G04-04 (2010) http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=24694&DID=323384
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C. Weis, B. Krumme, H. C. Herper, F. Stromberg, C. Antoniak, A. Warland, P. Entel, W. Keune, and H. Wende :
Magnetic properties of ultrathin Fe3Si films on GaAs(001)
Journal of Physics: Conference Series 200, 072105 (2010) http://www.thp.uni-due.de/Paper/heike/1742-6596_200_7_072105.pdf
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Antje Dannenberg, Markus Ernst Gruner and Peter Entel:
First-principles study of the structural stability of L11 order in Pt-based alloy
Journal of Physics: Conference Series 200, 072021 (2010) http://dx.doi.org/10.1088/1742-6596/200/7/072021
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A. Grünebohm, M. Siewert, H. C. Herper, M. E. Gruner and P. Entel:
A comparative study of (Fe, Fe3Si)/GaAs and Heusler/MgO for spintronics applications
Journal of Physics: Conference Series 200, 072038 (2010) http://dx.doi.org/10.1088/1742-6596/200/7/072038
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Markus Ernst Gruner:
Core-shell morphologies of FePt and CoPt nanoparticles: An ab initio comparison
Journal of Physics: Conference Series 200, 072039 (2010) http://dx.doi.org/10.1088/1742-6596/200/7/072039
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Markus E. Gruner, Waheed A. Adeagbo, Alexey T. Zayak, Alfred Hucht and Peter Entel:
Lattice dynamics and structural stability of ordered Fe3Ni, Fe3Pd and Fe3Pt alloys using density functional theory
Physical Review B 81, 064109 (2010) http://link.aps.org/doi/10.1103/PhysRevB.81.064109
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Peter Entel, Markus E. Gruner, Antje Dannenberg, Mario Siewert, Sanjeev K. Nayak, Heike C. Herper, Vasiliy D. Buchelnikov:
Fundamental Aspects of Magnetic Shape Memory Alloys: Insights from Ab Initio and Monte Carlo Studies
Materials Science Forum 635, 3 (2010) http://www.scientific.net/MSF.635.3
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2009 |
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B. Krumme, C. Weis, H. C. Herper, F. Stromberg, C. Antoniak, A. Warland, E. Schuster, P. Srivastava, M. Walterfang, K. Fauth, J. Minár, H. Ebert, P. Entel, W. Keune, and H. Wende:
Local atomic order and element-specific magnetic moments of Fe3Si thin films on MgO(001) and GaAs(001) substrates
Phys. Rev. B 80, 144403 (2009) http://www.thp.uni-due.de/Paper/heike/PhysRevB.80.144403.pdf
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Antje Dannenberg, Markus E. Gruner, Alfred Hucht and Peter Entel:
Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies
Phys. Rev. B 80, 245438 (2009) http://dx.doi.org/10.1103/PhysRevB.80.245438
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Antje Dannenberg, Markus E. Gruner, Manfred Wuttig and Peter Entel:
Characterization of new ferromagnetic Fe-Co-Zn-Ga alloys by ab initio investigations
ESOMAT - The 8th European Symposium on Martensitic Transformations 2009, 04004 (2009) http://dx.doi.org/10.1051/esomat/200904004
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Anna Grünebohm, Heike C. Herper, Markus E. Gruner and Peter Entel:
Suitability of Fe/GaAs and (Co,Ni)Mn(Ga,Ge) for Spintronics Applications: An Ab Initio Study
IEEE Transactions on Magnetics 45, 3965-3968 (2009)
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Anna Grünebohm, Heike C. Herper and Peter Entel:
Ab initio study of the interface properties of Fe/GaAs(110)
Phys. Rev. B 80, 064417 (2009) http://link.aps.org/abstract/PRB/v80/e064417
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Markus Ernst Gruner and Peter Entel:
Simulating functional magnetic materials on supercomputers
J. Phys.: Condens. Matter 21, 293201 (2009) http://dx.doi.org/10.1088/0953-8984/21/29/293201
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S. K. Nayak, M. Ogura, A. Hucht, H. Akai and P. Entel:
Monte Carlo simulations of diluted magnetic semiconductors using ab initio exchange parameters
Journal of Physics: Condensed Matter 21, 064238 (2009) http://www.iop.org/EJ/abstract/-search=62711682.2/0953-8984/21/6/064238
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Matthe A. Uijttewaal, Tilmann Hickel, Jörg Neugebauer, Markus E. Gruner, Peter Entel:
Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles
Phys. Rev. Lett. 102, 035702 (2009) http://link.aps.org/doi/10.1103/PhysRevLett.102.035702
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Markus E. Gruner and Antje Dannenberg:
Structure and magnetism of near-stoichiometric FePd nanoparticles
Journal of Magnetism and Magnetic Materials 321, 861 (2009) http://duepublico.uni-duisburg-essen.de/servlets/DozBibServlet?mode=show&id=20988&XSL.ListKey=fs5xtr0u&XSL.PageNr=0&lang=en
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Peter Entel and M. E. Gruner:
Large-scale ab initio simulations of binary transition metal clusters for storage media materials
J. Phys.: Condens. Matter 21, 064228 (2009) http://dx.doi.org/10.1088/0953-8984/21/6/064228
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2008 |
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H. C. Herper and P. Entel:
Interface structure and magnetism of Fe3Si/GaAs(110) multilayers: An ab-initio study
Philosophical Magazine 88, 2699 (2008) http://www.thp.uni-due.de/Paper/heike/903033632.pdf
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Georg Rollmann, Sanjubala Sahoo, Alfred Hucht, and Peter Entel:
Magnetism and chemical ordering in binary transition metal clusters
Phys. Rev. B 78, 134404 (2008) http://link.aps.org/doi/10.1103/PhysRevB.78.134404
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V. D. Buchelnikov, P. Entel, S. V. Taskaev, V. V. Sokolovskiy, A. Hucht, M. Ogura, H. Akai, M. E. Gruner and S. K. Nayak:
Monte Carlo study of the influence of antiferromagnetic exchange interactions on the phase transitions of ferromagnetic Ni-Mn-X alloys (X=In,Sn,Sb)
Phys. Rev. B 78, 184427 (2008) http://dx.doi.org/10.1103/PhysRevB.78.184427
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Markus E. Gruner and Peter Entel:
Simulating functional magnetic materials on supercomputers
Psi-k Newsletter - Scientific Highlight of the Month 89, 36 (2008) http://www.psi-k.org/newsletters/News_89/Highlight_89.pdf
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P. Entel, M. E. Gruner, G. Rollmann, A. Hucht, S. Sahoo, A. T. Zayak, H. C. Herper, A. Dannenberg:
First-principles investigations of multimetallic transition metal clusters
Phil. Mag. 88, 2725 (2008) http://dx.doi.org/10.1080/14786430802398040
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P. Entel, M. E. Gruner, A. Hucht, R. Meyer, G. Rollmann, S. Sahoo, and S. K. Nayak:
Simulating structure, magnetism and electronic properties of monoatomic, binary and ternary transition metal nanoclusters
in: MESOSCOPIC, NANOSCOPIC AND MACROSCOPIC MATERIALS: Proceedings of the
International Workshop on Mesoscopic, Nanoscopic and Macroscopic Materials (IWMNMM-2008), AIP Conference Proceedings 1063, 3 (2008) http://proceedings.aip.org/proceedings/confproceed/1063.jsp
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Peter Entel, Markus Ernst Gruner, Alfred Hucht:
A first-principles study of the martensitic instabilities in magnetic shape memory alloys
Mater. Res. Soc. Symp. Proc. 1050E, 1050-BB03-01 (2008) http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=11330&DID=216049
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Sanjeev K. Nayak, Masako Ogura, Alfred Hucht, Stephan Buschmann, Hisazumi Akai and Peter Entel:
Ab initio simulations of diluted magnetic semiconductors: cobalt-doped zinc oxide
phys. stat. sol.(a) 205, 1839 (2008) http://www3.interscience.wiley.com/journal/120175097/abstract
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M. E. Gruner:
Antiferromagnetism and segregation in cuboctahedral FePt nanoparticles
J. Phys. D: Appl. Phys. 41, 134015 (2008) http://www.iop.org/EJ/abstract/0022-3727/41/13/134015
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Peter Entel, Vasily D. Buchelnikov, Markus E. Gruner, Alfred Hucht, Vladimir V. Khovailo, Sanjeev K. Nayak, Alexey T. Zayak:
Shape Memory Alloys: A Summary of Recent Achievements
Mater. Sci. Forum 583, 21 (2008) http://www.scientific.net/0-87849-381-6/21
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M. E. Gruner, W. A. Adeagbo, A. T. Zayak, A. Hucht, S. Buschmann and P. Entel:
Influence of magnetism on the structural stability of cubic L21 Ni2MnGa
Eur. Phys. J.: Special Topics 158, 193 (2008) http://dx.doi.org/10.1140/epjst/e2008-00675-1
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Heike C. Herper and Peter Entel:
Influence of domain wall scattering on the magnetoresistance of Co and Co80Pt20 film systems
Phys. Rev. B 77, 174406 (2008) http://www.thp.uni-due.de/Paper/heike/PhysRevB_77_174406.pdf
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Markus E. Gruner, Georg Rollmann, Peter Entel and Michael Farle:
Multiply Twinned Morphologies of FePt and CoPt Nanoparticles
Phys. Rev. Lett. 100, 087203 (2008) http://dx.doi.org/10.1103/PhysRevLett.100.087203
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Markus E. Gruner, Georg Rollmann and Peter Entel:
Large-Scale First-Principles Calculations of Magnetic Nanoparticles
Proceedings of the NIC Symposium 2008, eds. G. Münster, D. Wolf, M. Kremer, NIC Series Vol. 39, Jülich, 161 (2008), ISBN: 978-3-9810843-5-1
http://www.fz-juelich.de/nic-series/volume39/gruner.pdf
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Markus E. Gruner, Georg Rollmann, Alfred Hucht and Peter Entel:
Structural and Magnetic Properties of Transition Metal Nanoparticles from First Principles
in: Advances in Solid State Physics, Vol. 47, ed. R. Haug, Springer, Berlin, 117 (2008) http://dx.doi.org/10.1007/978-3-540-74325-5_10
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O. Osmani, A. Duvenbeck, E. Akcoeltekin, R. Meyer, H. Lebius, M. Schleberger:
Ab-initio calculation of electronic stopping power along glancing swift heavy ion tracks in perovskites
J. Phys.: Condens. Matter 20, 315001 (2008) http://arxiv.org/abs/0801.3381v1
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Markus E. Gruner, Peter Entel, Ingo Opahle, and Manuel Richter:
Ab initio investigation of twin boundary motion in the magnetic shape memory Heusler alloy Ni2MnGa
J. Mater. Sci. 43, 3825 (2008) http://dx.doi.org/10.1007/s10853-007-2291-5
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V.D. Buchelnikov, S.V. Taskaev, M.A. Zagrebin, A.T. Zayak, and P. Entel:
The phase diagram of Ni–Mn–Ga alloys with account of crystal lattice modulation and external magnetic field
Mater. Sci. Eng. A 481-482, 218 (2008) http://dx.doi.org/10.1016/j.msea.2007.02.138
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P. Entel, M.E. Gruner, W.A. Adeagbo, and A.T. Zayak:
Magnetic-field-induced changes in magnetic shape memory alloys
Mater. Sci. Eng. A 481-482, 258 (2008) http://dx.doi.org/10.1016/j.msea.2007.01.191
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2007 |
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Markus E. Gruner and Peter Entel:
Ab Initio Simulations of Functional Magnetic Materials
inSiDE - Innovatives Supercomputing in Deutschland 5 (2), 34 (2007) http://inside.hlrs.de/pdfs/inSiDE_autumn2007_print.pdf
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Daniela Sudfeld, Olga Dmitrieva, Nina Friedenberger, Guenter Dumpich, Michael Farle, ChengYu Song, Christian Kisielowski, Markus E. Gruner, Peter Entel:
HR-TEM Studies of FePt Nanoparticles by Exit Wave Reconstruction
Mater. Res. Soc. Symp. Proc. 998E, 0998-J01-06 (2007) http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=8779&DID=202188&action=detail
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R. Meyer and P. Entel:
Vibrational properties of metallic nanoparticles
Z. Krist. (2007), accepted for publication
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B. Roldan Cuenya, A. Naitabdi, J. Croy, W. Sturhahn, J. Y. Zhao, E. E. Alp, R. Meyer, D. Sudfeld, E. Schuster, and W. Keune:
Atomic vibrations in iron nanoclusters: nuclear resonant inelastic x-ray scattering and molecular dynamics calculations
Phys. Rev. B (2007), accepted for publication
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Georg Rollmann, Markus E. Gruner, Alfred Hucht, Ralf Meyer, Peter Entel, Murilo Tiago, and James R. Chelikowsky:
Shell-wise Mackay transformation in iron nano-clusters
Phys. Rev. Lett. 99, 083402 (2007) http://www.thp.uni-due.de/Paper/ralf/mackay.pdf
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Catherine Hudon, Ralf Meyer, and Laurent J. Lewis:
Low-frequency vibrational properties of nanocrystalline materials: Molecular dynamics simulations of two-dimensional systems
Phys. Rev. B 76, 045409 (2007)
-
H. C. Herper:
Domain wall formation in ferromagnetic layers: An ab initio study
Advances in Sol. State Phys. 46, (2007), (in print)
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P. Entel, M.E. Gruner, W.A. Adeagbo, C.-J. Eklund, A.T. Zayak, H. Akai and M. Acet:
Ab initio modeling of martensitic transformations (MT) in magnetic shape memory alloys
Journal of Magnetism and Magnetic Materials 310, 2761 (2007) http://dx.doi.org/10.1016/j.jmmm.2006.10.1114
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Ender Akcöltekin, Thorsten Peters, Ralf Meyer, Andreas Duvenbeck, Miriam Klusmann, Isabelle Monnet, Henning Lebius, Marika Schleberger:
Creation of multiple nanodots by single ions
Nature Nanotechnology 2, 290-294 (2007) http://arxiv.org/abs/cond-mat/0701706
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A. Hucht, S. Buschmann and P. Entel:
Molecular dynamics simulations of the dipolar-induced formation of magnetic nanochains and nanorings
Europhys. Lett. 77, 57003 (2007) http://www.thp.uni-due.de/Paper/fred/200701-Dipol.pdf
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M. E. Gruner and P. Entel:
Magnetic properties of nanostructured hollow microspheres
Journal of Magnetism and Magnetic Materials 310, 2453 (2007) http://www.thp.uni-due.de/Paper/me/gruner-JMMM-2006.pdf
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2006 |
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P. Entel, , V.D. Buchelnikov, V.V. Khovailo, A.T. Zayak, W.A. Adeagbo, M.E. Gruner, H.C. Herper, and E.F. Wassermann:
Shape memory alloys: A summary of recent achievements
J. Phys. D: Appl. Phys 39, 865 (2006)
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B. Sahoo, W. A. Adeagbo, W. Keune,and P. Entel:
Electronic transport and atomic vibrational properties of semi-conducting Mg_2119Sn thin film.
Phase Transitions 79, 839 (2006)
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W. A. Adeagbo, A. T. Zayak and P. Entel.:
Phonon dispersion relation of Fe3Ni: Direct Method versus Linear response
Phase Transitions 79, 853 (2006)
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A. T. Zayak, W. A. Adeagbo, P. Entel, and K. M. Rabe :
e/a dependence of the lattice instability of cubic Heusler alloys from first principles
Appl. Phys. Lett. 88, 111903 (2006) http://link.aip.org/link/?APPLAB/88/111903/1
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B. Roldan Cuenya, W. Keune, W. A. Adeagbo, and P. Entel:
Thermal stability, atomic vibrational dynamics, and superheating of confined interfacial Sn layers in Sn/Si multilayers
Phys. Rev. B 73, 045311 (2006) http://link.aps.org/abstract/PRB/v73/e045311
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S. Sahoo, G. Rollmann and P. Entel:
Segregation and ordering in binary transition metal clusters
Phase Transitions 79, 693-700 (2006) http://www.thp.uni-due.de/srv/http/thp/docs/Paper/sanjub/SDHS-06.pdf
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H. C. Herper:
Electric transport peerpendicular to the planes
phys. stat. sol. (b) 243, 2632 (2006) http://www.thp.uni-due.de/Paper/heike/pssb-transport-review.pdf
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H. C. Herper and P. Entel:
Domain walls in systems with large magneto-crystalline anisotropy
Phase Transitions 79, 827 (2006)
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G. Rollmann, P. Entel and S. Sahoo:
Competing structural and magnetic effects in small iron clusters
Comput. Mater. Sci. 35, 275 (2006) http://www.thp.uni-duisburg.de/Paper/georg/sdarticle.pdf
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G. Rollmann, H. C. Herper and P. Entel:
Electron correlation effects in the Fe dimer
J. Phys. Chem. A 110, 10799 (2006) http://www.thp.uni-duisburg.de/Paper/georg/jp061794s.pdf
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S. K. Nayak, M. E. Gruner and P. Entel:
Possible one-dimensional structures obtained from transition metal atom doped silicon nanoclusters
Phase Transitions 79, 709-716 (2006) http://www.thp.uni-due.de/paper/skn/PT-2006.pdf
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M. E. Gruner, G. Rollmann, S. Sahoo, P. Entel:
Magnetism of close packed Fe147 clusters
Phase Transitions 79, 701 (2006) http://www.thp.uni-due.de/Paper/me/Gruner-PhaseTrans-79-701.pdf
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M. E. Gruner, G. Rollmann, A. Hucht, P. Entel:
Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters
Lecture Series on Computer and Computational Sciences 7, 173 (2006) http://www.thp.uni-due.de/Paper/me/Gruner-LSCCS-7-173.pdf
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M. E. Gruner, A. Hucht, P. Entel, M. Farle:
Verfahren zum Öffnen von Hohlstrukturen aus magnetischen Nanopartikeln
PCT-Patentanmeldung WO 2006/119957 A2, (2006)
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M. Sugihara, J. Hufen, V. Buss:
Origin and Consequences of Steric Strain in the Rhodopsin Binding Pocket
Biochemistry 45, 801 (2006)
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M. Schreiber, M. Sugihara, T. Okada, and V. Buss:
Quantum Mechanical Studies on the Crystallographic Model of Bathorhodopsin
Angew. Chem. Int. Ed. 45, 4274 (2006)
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P. Entel, V. D. Buchelnikov, V. V. Khovailo, A. T. Zayak,
W. A. Adeagbo, M. E. Gruner, H. C. Herper, and
E. F. Wassermann:
Modelling the phase diagram of magnetic shape memory Heusler alloys
J. Phys. D: Appl. Phys. 39, 865-889 (2006) http://stacks.iop.org/0022-3727/39/865
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P. Entel, W. A. Adeagbo, A. T. Zayak, and M. E. Gruner:
Supercomputer Based ab initio Investigations of Martensitically Transforming Alloys
Proceedings of the NIC Symposion 2006, eds. G. Münster, D. Wolf, M. Kremer, NIC Series Vol. 32, Jülich, 159 (2006), ISBN 3-00-017351-X
http://www.fz-juelich.de/nic-series/volume32/
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V. Salgueiriño-Maceira, M. A. Correa-Duarte, A. Hucht and M. Farle:
One-dimensional assemblies of silica-coated cobalt nanoparticles: Magnetic pearl-necklaces
J Magn. Magn. Mater. 303, 163 (2006) http://www.thp.uni-due.de/Paper/fred/200608-JMMM.pdf
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G. Rollmann, S. Sahoo, and P. Entel:
Structure and magnetism in iron clusters
in: Nanoscale Materials: From Science to Technology, ed. by S. N. Sahoo, P. K. Choudhury and P. Jena (Nova Science, New York) 117 (2006) http://www.thp.uni-due.de/Paper/entel/entel-puri-2004.pdf
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2005 |
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W. A. Adeagbo, and P. Entel:
Influence of dipole interaction on lattice dynamics of crystalline ice.
Phase Transitions 78, 677 (2005)
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A. T. Zayak, P. Entel, K. M. Rabe, W. A. Adeagbo, and M. Acet:
Anomalous vibrational effects in nonmagnetic and magnetic Heusler alloys
Phys. Rev. B 72 72, 054113 (2005) http://link.aps.org/abstract/PRB/v72/e054113
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G. Rollmann, R. Meyer, and P. Entel:
Nucleation and growth of Ni clusters in an Ar atmosphere
Phase Transitions 78, 733-740 (2005)
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G. Rollmann and P. Entel:
Electron correlation effects in samll iron clusters
Comput. Lett. 1, 288 (2005) http://www.thp.uni-duisburg.de/Paper/georg/cole_rollmann.pdf
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S. Sahoo, G. Rollmann, and P. Entel:
First-principles calculation of cluster geometries and magnetization of pure Ni and Fe-Ni clusters
Phase Transitions 78, 723 (2005) http://www.thp.uni-due.de/Paper/sanjub/SDHS-05.pdf
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S. K. Nayak, M. E. Gruner, and P. Entel:
Domain formation in hollow spherical Invar nano-particles
Phase Transitions 78, 711 (2005) http://www.thp.uni-due.de/Paper/skn/PT-2005.pdf
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A. Schlachter, M. E. Gruner, M. Spasova, M. Farle, and P. Entel:
Preparation and properties of nanostructured magnetic hollow microspheres: experiment and simulation
Phase Transitions 78, 741 (2005) http://www.thp.uni-due.de/Paper/me/SDHS04.pdf
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V. A. Moskalenko, P. Entel, and D. F. Digor:
Interaction of strongly correlated electrons and acoustical phonons
Low Temperature Physics (invited paper for a special issue dedicated to the 20th anniversary of HTSC), cond-mat/0503326 (2005), in print
http://www.thp.uni-due.de/Paper/entel/elph-25-02-2005.pdf
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P. Entel, G. Rollmann, and V. A. Moskalenko:
Structure, magnetism and Coulomb correlations: From bulk systems to nanoparticles
Proceedings of the 2004 Bogolyubov Conference, Nuclear Physics (2005), in print
http://www.thp.uni-due.de/Paper/entel/bog-2004-entel.pdf
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H. C. Herper, L. Szunyogh, and P. Entel:
Theory of electric transport through Fe/V/Fe trilayers including the effect of impurities
phys. stat. sol. (b) 242, 271 (2005) http://www.thp.uni-due.de/Paper/heike/ictp2004.pdf
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M. Walterfang, W. Keune, E. Schuster, A. T. Zayak, P. Entel, W. Sturhahn, T. S. Toeller, E. E. Alp, P. T. Jochym, and K. Parlinski:
Atomic vibrational density of states of crystalline beta-FeSi2 and amorphous FeSi2 thin films
Phys. Rev. B 71, 035309 (2005) http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000071000003035309000001&idtype=cvips&gifs=yes
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M. Sugihara and V. Buss:
Retinal versus 13-demethyl-retinal inside the rhodopsin binding pocket - a QM/MM study
Phase Transitions 78, 11 (2005) http://www.thp.uni-due.de/Paper/entel/sugihara-sdhs-2004.pdf
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V. A. Moskalenko, P. Entel, D. F. Digor, and L. D. Dohotaru:
Competing spin waves and superconducting fluctuations in strongly correlated electron systems
Phase Transitions 78, 277 (2005) http://www.thp.uni-due.de/Paper/entel/moskalenko-sdhs-2004.pdf
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M. E. Gruner and P. Entel:
Simulation of the (p, T) phase diagram of the temperature driven metamagnet alpha-FeRh
Phase Transitions 78, 209 (2005) http://www.thp.uni-due.de/Paper/entel/gruner-sdhs-2004.pdf
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A. T. Zayak, W. A. Adeagbo, P. Entel, and V. D. Buchelnikov:
Crystal structures of Ni2MnGa from density functional calculations
Phase Transitions 78, 259 (2005) zayak-sdhs-2004.pdf
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G. Rollmann, P. Entel, A. Rohrbach, and J. Hafner:
High-pressure characteristics of alpha-Fe2O3 using DFT+U
Phase Transitions 78, 251 (2005) http://www.thp.uni-due.de/Paper/entel/rollmann-sdhs-2004.pdf
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A. T. Zayak and P. Entel:
A critical discussion of calculated modulated structures, Fermi surface nesting and phonon softening in magnetic shape memory alloys Ni2Mn(Ga, Ge, Al) and Co2Mn(Ga, Ge)
J. Magn. Magn. Mater. 290-291, 874 (2005) http://www.thp.uni-due.de/Paper/entel/jmmm290-291-874-2005.pdf
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W. A. Adeagbo, A. Zayak, and P. Entel:
Ab-initio study of structure and dynamics properties of crystalline ice
Phase Transitions 78, 179 (2005) http://www.thp.uni-due.de/Paper/Adeagbo/SDH2003adeagbo.pdf
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R. Meyer, J. J. Gafner, S. L. Gafner, S. Stappert, B. Rellinghaus, and P. Entel:
Computer Simulations of the Condensation of Nanoparticles from the Gas Phase
Phase Transitions 78, 35 (2005) http://www.thp.uni-due.de/Paper/ralf/gasphase.pdf
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2004 |
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H. C. Herper:
Influence of vanadium impurities on the GMR and the magnetic properties of Fe/Cr/Fe
J. Magn.Magn. Mater. 272-276, e1449 (2004) http://www.thp.uni-due.de/Paper/heike/15303.pdf
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J. Hufen, M. Sugihara, V. Buss:
How the Counterion Affects the Ground and Excited State Properties of the Rhodopsin Chromophore
J. Phys. Chem. B 108, 20419 (2004) http://pubs.acs.org/cgi-bin/article.cgi/jpcbfk/2004/108/i52/pdf/jp046147k.pdf
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S. M. Bose, S. N. Behera, S. N. Sarangi, and P. Entel:
Raman spectra of filled carbon nanotubes
Physica B 351, 129 (2004) http://www.sciencedirect.com/science?_ob=ArticleURL&_aset=B-WA-A-B-AU-MsSAYZA-UUW-AUEYUEEEYV-AUECZYUDYV-ZWDCYAADC-AU-U&_rdoc=1&_fmt=summary&_udi=B6TVH-4CPVS82-1&_coverDate=08%2F15%2F2004&_cdi=5535&_orig=search&_st=13&_sort=d&view=c&_acct=C000053619&_version=1&_urlVersion=0&_userid=1535851&md5=196ca7a2a4eeb6d1abfc0e312b9a90ea
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S. N. Behera, S. M. Bose, P. Entel, and J. T. Schick:
Thermoelectric figure of merit of a material with caged structure and rattler atoms
Phase Transitions 77, 225 (2004) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=64cr5a4mgg7ktvbe47fm&referrer=parent&backto=issue,20,22;journal,6,20;linkingpublicationresults,1:102002,1
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H. C. Herper, P. Entel, L. Szunyogh, and P. Weinberger:
CPP transport in Fe/Cr/Fe trilayers with Mn impurities: An ab initio study
Phase Transitions 77, 191 (2004) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=64cr5a4mgg7ktvbe47fm&referrer=parent&backto=issue,17,22;journal,6,20;linkingpublicationresults,1:102002,1
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A. V. Postnikov and P. Entel:
Ab initio simulation of Fe and TiC clusters
Phase Transitions 77, 149 (2004) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=64cr5a4mgg7ktvbe47fm&referrer=parent&backto=issue,14,22;journal,6,20;linkingpublicationresults,1:102002,1
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G. Rollmann and P. Entel:
Interaction of atomic hydrogen with silane molecules
Phase Transitions 77, 139 (2004) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=64cr5a4mgg7ktvbe47fm&referrer=parent&backto=issue,13,22;journal,6,20;linkingpublicationresults,1:102002,1
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M. Sugihara, V. Buss, P. Entel, J. Hafner, A. N. Bondar, M. Elstner, and T. Frauenheim:
Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket
Phase Transitions 77, 31 (2004) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=64cr5a4mgg7ktvbe47fm&referrer=parent&backto=issue,4,22;journal,6,20;linkingpublicationresults,1:102002,1
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Yu. Ya. Gafner, S. L. Gafner, and P. Entel:
Formation of an icosahedral structure during crystallization of nickel nanoclusters
Phys. Solid State 46, 1327 (2004) http://www.thp.uni-due.de/Paper/entel/gafner-pss-2004.pdf
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P. Entel, M. Kreth, R. Meyer, and K. Kadau:
Vibrational behavior of nanocrystalline materials
Phonons in Condensed Materials, edited by S. P. Sanyal and R. K. Singh (Allied Publishers, New Delhi, 2004), 187 (2004) http://www.thp.uni-due.de/Paper/entel/entel-bhopal-2003.pdf
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G. Rollmann, A. Rohrbach, P. Entel, and J. Hafner:
First-principles calculation of the structure and magnetic phases of hematite
Phys. Rev. B 69, 165107 (2004) http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000069000016165107000001&idtype=cvips&gifs=yes
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G. Rollmann, S. Sahoo, and P. Entel:
Structural and magnetic properties of Fe-Ni clusters
phys. stat. solidi (a) 201, 3263 (2004) http://www3.interscience.wiley.com/cgi-bin/fulltext/109802220/PDFSTART
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P. Entel, M. Kreth, and K. Kadau:
Simulation of structural transformations in nanoparticles
Advances in Science and Technology 44: 3rd International Conference on Computational Modeling and Simulation of Materials, Special Symposium: Modeling and Simulating Materials Nanoworld, edited by P. Vincenzini and F. Zerbetto (Techna Group Srl, Italy, 2004) 101 (2004) http://www.thp.uni-due.de/Paper/entel/entel-acireale-2004.pdf
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K. Kadau, T. C. Germann. P. S. Lomdahl, B. L. Holian, D. Kadau, P. Entel, M. Kreth, F. Westerhoff, and D. E. Wolf:
Molecular-dynamics study of mechanical deformation in nano-crystalline aluminum
Metall. Mater. Trans. 35A, 2719 (2004) http://www.thp.uni-due.de/Paper/entel/p2719.pdf
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P. Entel, W. A. Adeagbo, M. Sugihara, G. Rollmann, A. T. Zayak, M. Kreth, and K. Kadau:
Molecular dynamics simulations in biology, chemistry and physics
Lecture Notes in Physics 642, 177 (2004) http://www.thp.uni-due.de/Paper/entel/entel-heraeus-springer-2004.pdf
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T. Okada, M. Sugihara, A.-N. Bondar, M. Elstner, P. Entel, and V. Buss:
The retinal conformation and its environment in rhodopsin in light of a new 2.2 A crystal structure
J. Mol. Biol. 324, 571 (2004) http://www.sciencedirect.com/science?_ob=JournalURL&_cdi=6899&_auth=y&_acct=C000053619&_version=1&_urlVersion=0&_userid=1535851&md5=51120befd70857036142773c215bfd20
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J. Enkovaara, A. Ayuela, A. T. Zayak, P. Entel, L. Nordstöm, M. Dube, J. Jalkanen, J. Impola, and R. M. Nieminen:
Magnetically driven shape memory alloys
Mater. Sci. Eng. A 378, 52 (2004) http://www.thp.uni-due.de/Paper/alexei/article_andres.pdf
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T. Büsgen, J. Feydt, R. Haßdorf, S. Thienhaus, M. Moske, M. Boese, A. Zayak, and P. Entel:
Ab-initio study of the Heusler alloy Ni50 MnxAl50-x and modulated martensitic structures
Phys. Rev. B 70, 014111 (2004) http://www.thp.uni-due.de/Paper/alexei/paper_thomas.pdf
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A. T. Zayak, P. Entel, and V. D. Buchelnikov :
Dynamical properties of Ni2MnGa determined from density functional calculations
Phase Transitions 77, 253 (2004) http://www.thp.uni-due.de/Paper/alexei/Zayak_PhTr03.ps
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M. Kreth, P. Entel, K. Kadau, and R. Meyer:
Molecular-dynamics study of the local symmetry changes in metallic liquids
Phase Transitions 77, 89 (2004) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=159rj6a7hg7jng8a36v2&referrer=parent&backto=issue,9,22;journal,6,20;linkingpublicationresults,1:102002,1
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R. Meyer, S. L. Gafner, J. J. Gafner, G. Rollmann, and P. Entel:
Modelling the Condensation of Nanoparticles
Advances in Science and Technology 44: 3rd International Conference on Computational Modeling and Simulation of Materials, Special Symposium: Modeling and Simulating Materials Nanoworld, edited by P. Vincenzini and F. Zerbetto (Techna Group Srl, Italy, 2004) 179 (2004) http://www.thp.uni-due.de/Paper/ralf/NanoModelling.pdf
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A. T. Zayak and P. Entel:
Role of shuffles and atomic disorder in Ni-Mn-Ga
Mater.Sci. Eng. A 378, 419 (2004) http://www.thp.uni-due.de/Paper/alexei/esomat_zayak_ref.pdf
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W. A. Adeagbo and P. Entel:
Determination of melting of water clsuters using density functional theory
Phase Transitions 77, 63 (2004) http://www.thp.uni-due.de/Paper/Adeagbo/Watercluster.pdf
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W. A. Adeagbo, V. Buss, and P. Entel:
Calculation of a beta-cyclodextrin-binaphtyl inclusion complex using density functional theory
Phase Transitions 77, 53 (2004) http://www.thp.uni-due.de/Paper/Adeagbo/Binaphclodex.pdf
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M. Sugihara, V. Buss, P. Entel, and J. Hafner:
The nature of the complex counterion of the chromophore in rhodopsin
J. Phys. Chem. B 108, 3673 (2004) http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp0362786
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2003 |
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H. C. Herper:
Electric transport perpendicular to the planes
Psi-k Newsletter 55, 134 (2003) http://www.thp.uni-due.de/Paper/heike/highlight.pdf
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M. E. Gruner, E. Hoffmann, and P. Entel:
Instability of the rhodium magnetic moment as origin of the metamagnetic phase transition in alpha-FeRh
Phys. Rev. B 67, 064415 (2003) http://arXiv.org/abs/cond-mat/0207577
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H. C. Herper, P. Entel, L. Szunyogh, and P. Weinberger:
Ab initio study of CPP transport in Fe/Cr/Fe trilayers: influence of transition metal impurities
Mater. Res. Soc. Proceed. 746, 101 (2003) http://www.thp.uni-due.de/Paper/heike/mrs02_herper.ps
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H. C. Herper, P. Entel, L. Szunyogh, and P. Weinberger:
Ab initio study of CPP transport in Fe/Cr/Fe trilayers: Influence of transition metal impurities
Mater. Res. Soc. Proceed. 746, 101 (2003) http://www.thp.uni-due.de/Paper/heike/mrs02_herper.ps
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H. C. Herper, L. Szunyogh, P. Entel and P. Weinberger:
Influence of the exchange coupling on the electric transport in Fe/Cr/Fe and Fe/Cr/T/Fe (T = Mn, V): An ab initio study
Phys. Rev. B. 68, 134421 (2003) http://www.thp.uni-due.de/Paper/heike/fecr-prb.pdf
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S. Sil and P. Entel:
Electronic transport in magnetic domain-wall structure
Phase Transitions 76, 467 (2003) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=78u409gqxq1kqkbeyddj&referrer=parent&backto=issue,16,22;journal,13,20;linkingpublicationresults,1:102002,1
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V. Crisan and P. Entel:
A first-principles investigation of the structural and magnetic stability of Fe/GaAs(001)
Phase Transitions 76, 385 (2003) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=78u409gqxq1kqkbeyddj&referrer=parent&backto=issue,9,22;journal,13,20;linkingpublicationresults,1:102002,1
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P. Entel:
Filigrane Simulationen - Modellrechnung bei nichtmetallischen und metallischen Nanoclustern
Forum Forschung 2003/2004, Herausgeber: Rektor der Universität Duisburg-Essen, 28 (2003) http://www.thp.uni-due.de/Paper/entel/fofo2003_entel.pdf
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A. V. Postnikov, P. Entel, and J. M. Soler:
Density functional simulation of small Fe nanoparticles
Eur. Phys. J. D 25, 261 (2003) http://www.thp.uni-due.de/Paper/entel/d02330.pdf
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K. Kadau, M. E. Gruner, P. Entel, and M. Kreth:
Modeling structural and magnetic phase transitions in iron-nickel nanoparticles
Phase Transitions 76, 355 (2003) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=c5gpnvrvxg289ellmv56&referrer=parent&backto=issue,6,22;journal,13,20;linkingpublicationresults,1:102002,1
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A. T. Zayak, P. Entel, and J. Hafner:
A first-principles investigation of tetragonal and orthorhombic deformations in the ferromagnetic Heusler alloy Ni2MnGa
J. Phys. (France) IV 112, 985 (2003) http://www.thp.uni-due.de/Paper/alexei/J.Phys.IV.ps
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M. Schreiber, V. Buss, and M. Sugihara:
Exploring the Opsin shift with ab initio methods: Geometry and counterion effects on the electronic spectrum of retinal
J. Chem. Phys. 119, 12045 (2003) http://scitation.aip.org/vsearch/servlet/VerityServlet?KEY=JCPSA6&ONLINE=YES&smode=strresults&sort=chron&maxdisp=25&threshold=0&possible1zone=article&possible4=sugihara&possible4zone=author&bool4=and&OUTLOG=NO&key=DISPLAY&docID=1&page=1&chapter=0
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A. T. Zayak, P. Entel, J. Enkovaara, A. Ayuela, and R. M. Nieminen:
First-principles investigations of homogeneous lattice-distortive strain and shuffles in Ni2MnGa
J. Phys.: Condens. Matter 15, 159 (2003) http://www.thp.uni-due.de/Paper/alexei/modul_paper_J_phys.ps
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A. T. Zayak, P. Entel, J. Enkovaara, A. Ayuela, and R. M. Nieminen:
First-principles investigation of phonon softenings and lattice instabilities in the shape-memory system Ni2MnGa
Phys. Rev. B 68, 132402 (2003) http://www.thp.uni-due.de/Paper/alexei/Zayak_phonon_paper.pdf
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R. Singh, S. Prakash, R. Meyer, and P. Entel:
Phonon density of states in Nanocrystalline 57Fe
Pramana (India) 60, 547 (2003) http://www.ias.ac.in/pramana/archive.htm
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R. Meyer, Laurent J. Lewis, S. Prakash, and P. Entel:
Vibrational Properties of Nanoscale Materials: From Nanoparticles to Nanocrystalline Materials
Phys. Rev. B 68, 104303 (2003) http://www.thp.uni-due.de/Paper/ralf/nanovdos.pdf
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V. Buss, M. Sugihara, P. Entel, and J. Hafner:
Thr94 and Wat2b Effect Protonation of the Retinal Chromophore in Rhodopsin
Angew. Chem. Int. Ed. 42, 3245 (2003) http://www.thp.uni-due.de/Paper/minoru/Thr94_com.pdf
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H. C. Herper, P. Weinberger, L. Szunyogh, C. Sommers, and P. Entel:
Ab initio study of electric transport and interlayer exchange coupling in Fe-Si-Fe
Phase Transitions 76, 523 (2003) http://www.thp.uni-due.de/Paper/heike/SNMH01.ps.gz
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2002 |
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M. Sugihara, V. Buss, P. Entel, M. Elstner, and T. Frauenheim:
11-cis-Retinal Protonated Schiff Base: Influence of the Protein Environment on the Geometry of the Rhodopsin Chromophore
Biochemistry 41, 15259 (2002) http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/bi020533f
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V. Crisan, P. Entel, H. Ebert, H. Akai, D. D. Johnson, and J. B. Staunton:
Magnetochemical origin for Invar anomalies in iron-nickel alloys
Phys. Rev. B 66, 014416 (2002) http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000066000001014416000001&idtype=cvips&gifs=yes
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R. Meyer and L. J. Lewis:
Stacking-fault energies for Ag, Cu, and Ni from empirical tight-binding potentials
Phys. Rev. B 66, 052106/1-4 (2002) http://www.thp.uni-duisburg.de/Paper/ralf/stacking.pdf
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P. Entel, M. Suighara, V. Buss, M. Elstner, and Th. Frauenheim:
11-cis-retinal protonated Schiff base: The effect of environment and solvant on the chromophore of rhodospin
Tech. Proc. 2nd Int. Conf. ``Computational Nanoscience and Nanotechnology'' NANOTEC 2002, 77 (2002) http://www.thp.uni-duisburg.de/Paper/minoru/ICCN.ps.gz
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A. T. Zayak, V. D. Buchelnikov, and P. Entel:
A Ginzburg-Landau Theory for Ni-Mn-Ga
Phase Transitions 75, 243 (2002) http://www.thp.Uni-Duisburg.DE/Paper/Zaiak/zaiak.pdf
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R. Meyer, S. Prakash, and P. Entel:
Capillary Pressure and Phonons in Ag, Au, Cu and Ni Nanoparticles
Phase Transitions 75, 51 (2002) http://www.thp.Uni-Duisburg.DE/Paper/ralf/pt75_51.pdf
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H. C. Herper, E. Hoffmann, and P. Entel:
Ab Initio Study of Iron and Cr/Fe(001)
Phase Transitions 75, 185 (2002) http://www.thp.Uni-Duisburg.DE/Paper/Herper/herper.pdf
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S. N. Behera, B. K. Panda, S. Mukherjee, and P. Entel:
A comparison of different orthogonal thight-binding molecular dynamics simulation methods for silicon clusters
Phase Transitions 75, 41 (2002) http://www.thp.Uni-Duisburg.DE/Paper/Behera/behera.pdf
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M. E. Gruner and P. Entel:
High-moment - low-moment description of magnetovolume effects in Y(MnxAl1-x)2 and YxSc1-xAl2
Phase Transitions 75, 221 (2002) http://www.thp.uni-duisburg.de/Paper/me/SDHS00.pdf
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A. V. Postnikov and P. Entel:
Ab initio molecular dynamics and elastic properties of TiC and TiN nanoparticles
MRS Symp. Proc. Vol. 704, W6.3.1 (2002) http://www.thp.uni-due.de/Paper/entel/postnikov-mrs-tic.pdf
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A. V. Postnikov, P. Entel, and Jose M. Soler:
First-principles simulations of atomic structure and magnetism in Fe nanoparticles
MRS Symp. Proc. Vol. 704, W8.9.1 (2002) postnikov-mrs-fe.pdf
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V. D. Buchelnikov, A. T. Zayak, and P. Entel:
Magnetoelastic influence on structural phase transitions in cubic ferromagnets
J. Magn. Magn. Mater. 242-245, 1457 (2002) http://www.thp.uni-due.de/Paper/entel/buchelnikov-jmmm-2002.pdf
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W. A. Adeagbo, V. Buss, and P. Entel,:
Inclusion Complexes of Dyes and Cyclodextrins: Modeling Supermolecules by Rigorous Quantum Mechanics
Journal of Inclusion Phenomena and Macrocyclic Chemistry 44, 203 (2002) http://www.thp.uni-due.de/Paper/Adeagbo/Island_adeagbo.pdf
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2001 |
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H. Meyer, P. Entel, and J. Hafner:
Physisorption of water on salt surfaces
Surf. Sci. 488, 177-192 (2001) http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TVX-43HSNRJ-S&_user=1535851&_handle=B-WA-A-A-WD-MsSAYVA-UUW-AUEDYBBUBZ-AUECVABYBZ-ZWUDCZBUC-WD-U&_fmt=summary&_coverDate=08%2F01%2F2001&_rdoc=18&_orig=browse&_srch=%23toc%235546%232001%23995119998%23255903!&_cdi=5546&view=c&_acct=C000053619&_version=1&_urlVersion=0&_userid=1535851&md5=d699172e3ce034a34368c031ed4b3707
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V. D. Buchelnikov, A. N. Vasil'ev, A. T. Zayak and P. Entel:
The Influence of Magnetoelastic Interaction on Structural Phase Transitions in Cubic Ferromagnets
JETP 92, 1019-1023 (2001) http://www.thp.uni-duisburg.de/Paper/Zaiak/paper_www.ps
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M. Demeter, M. Neumann, A. V. Postnikov, V. M. Cherkashenko, V.R. Galakhov and E. Z. Kurmaev:
Electronic structure of the mixed-valent system V2-xMoxO5
Surf. Sci. 482-485, 708-711 (2001) http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TVX-43CRKD8-48&_user=1535851&_handle=B-WA-A-A-ABU-MsSAYZW-UUA-AUEDYYAAAD-AUECVZAEAD-ZWWVZVYUB-ABU-U&_fmt=summary&_coverDate=06%2F20%2F2001&_rdoc=116&_orig=browse&_srch=%23toc%235546%232001%23995149999.7998%23254374!&_cdi=5546&view=c&_acct=C000053619&_version=1&_urlVersion=0&_userid=1535851&md5=3764711dce2697cfc0bf8f7bdc1ea2e5
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G. Rollmann, P. Entel and V. Crisan:
First-Principles Investigations of Precursor Molecules for Microclusters
Phase Transitions (2001) http://www.thp.Uni-Duisburg.DE/Paper//Rollmann/rollmann.pdf
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A. V. Postnikov, P. Entel and P. Ordejon:
SnO_2: Bulk and Surface Simulations by an Ab Initio Numerical Local Orbitals Method
Phase Transitions (2001) http://www.thp.Uni-Duisburg.DE/Paper/Postnikov/postnikov.pdf
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K. Kadau and P. Entel:
Atomistic Investigations of the Thermodynamical Stability and Martensitic Nucleation of Fe80Ni20 Nanoparticles
Phase Transitions (2001) http://www.thp.Uni-Duisburg.DE/Paper/Kadau/kadau.pdf
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P. Entel, H. Ebert, V. Crisan, and H. Akai:
First-Principles Calculations of the Instabilities in Fe-(Ni, Co, Pt) Alloys
Phase Transitions (2001) http://www.thp.Uni-Duisburg.DE/Paper/Crisan/crisan.pdf
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V. Zlatic, B. Horvatic, B. Dolicki, S. Grabowski, P. Entel, and K. D. Schotte :
Perturbation expansion for the two-dimensional Hubbard model
PRB 63, 035104/1-10 (2001) http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000063000003035104000001&idtype=cvips&gifs=yes
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S. Grabowski, K. Kadau, and P. Entel:
Atomistic Modeling of Diffusion in Aluminum
Phase Transitions (2001), accepted for publication
http://www.thp.Uni-Duisburg.DE/Paper/stefan/sdhs_2000.ps.gz
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P. M. Derlet, R. Meyer, L. J. Lewis, U. Stuhr, and H. Van Swygenhoven :
Low-frequency vibrational properties of nanocrystalline materials
Phys. Rev. Lett. 87, 205501 (2001) http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRLTAO000087000020205501000001&idtype=cvips&gifs=yes
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2000 |
-
M. Sugihara, P. Entel, H. Meyer, V. Buss, S. Falzewski, and J. Hafner:
Ab initio dynamics simulations of dye molecules
in 'Molecular Dynamics on Parallel Computers' edited by R. Esser, World Scientific, Singapore 346 (2000) http://www.thp.uni-due.de/Paper/minoru/NIC.pdf
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M. Sugihara, H. Meyer, P. Entel. Y. Sakamoto, J. Hafner, and V. Buss:
Ab initio dynamics simulations of dye molecules
In 'Structure and Dynamics of Heterogeneous Systems, edited by P. Entel and D. E. Wolf, World Scientific, Singapore 3 (2000) http://www.thp.uni-duisburg.de/Paper/minoru/SDHS1999.ps.gz
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M. Sugihara, P. Entel, H. Meyer, V. Buss, and J. Hafner:
A molecular-dynamics study of the rhodopsin chromophore using ultrasoft pseudopotintials
Prog. Theor. Phys. Suppl. 138, 107 (2000) http://ptp.ipap.jp/cgi-bin/getarticle?magazine=PTPS&volume=138&number=&page=107-112
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V. Buchelnikov, A. Zayak, A. Vasil'ev and T. Takagi:
Phenomenological theory of structural and magnetic phase transitions in shape memory Ni-Mn-Ga alloys
International Journal of Applied Electromagnetics and Mechanics 12, 19-23 (2000)
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V. A. Moskalenko, P. Entel, M. Marinaro, N. B. Perkins, C. Holtfort:
Hopping pertubation treatment of the periodic Anderson model around the atomic limit
Physical Review B Volume 63, 245XX1 (2000) http://www.thp.Uni-Duisburg.DE/Paper/Entel/mosk-proof.ps.gz
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S. Grabowski and P. Entel:
Elementary diffusion processes in Al-Cu-Zn alloys: An ab initio study
In `Structure and Dynamics of Heterogeneous Systems', edited by P. Entel and D. E. Wolf, World Scientific, Singapore 44-56 (2000) http://www.thp.uni-duisburg.de/Paper/stefan/sdhs_1999.ps.gz
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T. Steffl, B. Rellinghaus, H. Mühlbauer, Ch. Müller, H. Herper, and G. Dumpich:
Thickness dependent tetragonal relaxation of iron in epitaxial Fe/Pd multilayer films
Mat. Res. Soc. Symp. Proc. (2000), submitted
-
M. Acet, H. Herper, P. Entel, and E. F. Wassermann:
The phase stabillty of epsilon -Fe
Journal de Physique IV (2000), submitted
-
P. Entel, H. C. Herper, E. Hoffmann, G. Nepecks, E. F. Wassermann, M. Acet V. Crisan, and H. Akai:
Understanding iron and its alloys from first principles
Phil. Mag. B 80, 141 (2000) http://taylorandfrancis.metapress.com/app/home/contribution.asp?wasp=l2t6ddk1ag7jnkd853ft&referrer=parent&backto=issue,3,17;journal,41,64;linkingpublicationresults,1:101931,1
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P. Entel, E. Hoffmann, H. C. Herper, E.F. Wassermann, V. Crisan, H. Ebert, and H. Akai:
Collinear and noncollinear Magnetism in Transition-Metal Alloys
J. Phys. Soc. Jpn. 69, 112 (2000)
-
Kai Kadau, Peter Entel, Timothy C. Germann, Peter S. Lomdahl, and Brad Lee Holian:
Large-scale molecular-dynamics study of the nucleation process of martensite in Fe-Ni alloys
Journal de Physique IV (2000), submitted
http://www.thp.uni-due.de/Paper/kai/esomat2000_paper.ps
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P. Entel, R. Meyer and K. Kadau:
Molecular dynamics simulations of martensitic transformations
Philos. Mag. B 80, 183-194 (2000) http://www.thp.uni-due.de/Paper/kai/isomes-2.ps.gz
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M. E. Gruner, S. Sil and P. Entel:
Simulation of Magnetovolume Effects in Fe65Ni35 Nanoparticles
Prog. Theor. Phys. Suppl. 138, 154 (2000) http://www.thp.uni-duisburg.de/Paper/me/ICCP5.pdf
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M. E. Gruner, S. Sil and P. Entel:
Monte Carlo study of the magnetoelastic properties of Fe-Ni clusters
In `Structure and Dynamics of Heterogeneous Systems', eds. P. Entel and D. E. Wolf, World Scientific, Singapore, 156-167 (2000) http://www.thp.uni-duisburg.de/Paper/me/SDHS99.pdf
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K. Kadau, R. Meyer, and P. Entel:
A molecular-dynamics study: Nucleation processes and structural transformation of thin iron films on Cu(001)
In `Structure and Dynamics of Heterogeneous Systems', edited by P. Entel and D. E. Wolf, World Scientific, Singapore (2000) http://www.thp.uni-due.de/Paper/kai/sdhs.ps.gz
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V. Buss, O. Weingart, and M. Sugihara:
Fast Photoisomerization of a Rhodopsin Model - An Ab Initio Molecular Dynamics Study
Angew. Chem. Int. Ed. 39, 2784 (2000) http://www3.interscience.wiley.com/search/allsearch?mode=citation&contextLink=%3Ca+href%3D%22%2Findex.html%22+target%3D%22_top%22%3EHome%3C%2Fa%3E+%2F+%3Ca+href%3D%22%2Fcgi-bin%2Fbrowsebysubject%3Fcode%3DCHEM%22+target%3D%22_top%22%3EChemistry%3C%2Fa%3E+%2F+%3Ca+href%3D%22%2Fcgi-bin%2Fbrowsebycategory%3Fcode%3DCH00%22+target%3D%22_top%22%3EChemistry++%28general%29%3C%2Fa%3E&issn=1521-3773&volume=39&issue=15&pages=2784
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1999 |
-
M. Sugihara, M. A. Ikeda, and P. Entel:
Antiferromagnetism of high-Tc cuprate and its doping dependence
Molecular Phys. Reports 24, 109 (1999)
-
R. Spettmann and P. Entel:
Electronic Structure of Si(111) :Sn(SQRT(3) X SQRT(3)) R30+ALA-: An ab initio study
International Symposium on Structure and Dynamics of Heterogeneous Systems 217 (1999) http://www.thp.Uni-Duisburg.DE/Paper/GK/spettmann.pdf
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K. Kadau, R. Meyer, and P. Entel:
A molecular-dynamics study: Nucleation processes and structural transformation of thin iron films on Cu(001)
International Symposium on Structure and Dynamics of Heterogeneous Systems 210 (1999) http://www.thp.Uni-Duisburg.DE/Paper/GK/kadau.pdf
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K. L. Nierholz, K.-P. Nos, R. Meyer and P. Entel :
Freezing and melting of clusters and examination of the potential energy surface
International Symposium on Structure and Dynamics of Heterogeneous Systems 167 (1999) http://www.thp.Uni-Duisburg.DE/Paper/GK/nierholznos.pdf
-
E. Hoffmann and P. Entel:
From Solids to Clusters
International Symposium on Structure and Dynamics of Heterogeneous Systems 148 (1999) http://www.thp.Uni-Duisburg.DE/Paper/GK/hoffmann.pdf
-
S. Grabowski and P. Entel:
Elementary diffusion processes in Al-Cu-Zn alloys: An ab initio study
International Symposium on Structure and Dynamics of Heterogeneous Systems 44 (1999) http://www.thp.Uni-Duisburg.DE/Paper/GK/grabowski.pdf
-
B. Gehrmann, M. Acet, H. C. Herper, E. F. Wassermann, and W. Pepperhoff:
The Invar Property of Elemental FCC Co and Large Spontaneous Magnetostriction of BCC Fe-Co
phys. stat. sol. (b) 214, 175 (1999)
-
H. C. Herper, E. Hoffmann, and P. Entel:
Ab initio full-potential study of the structural and magnetic phase stability of iron
Phys. Rev. B 60, 3839 (1999) http://www.thp.uni-duisburg.de/Paper/heike/fe_prb.ps.gz
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K. Kadau and P. Entel:
Atomistic study of the structural transformation in thin iron films on copper
J. Magn. Magn. Mater. 198-199, 531 (1999) http://www.thp.uni-due.de/Paper/kai/vancouver.ps.gz
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K. Kadau, R. Meyer, and P. Entel:
Molecular-dynamics study of thin iron films on copper
Surf. Rev. Lett. 6, 35-43 (1999) http://www.thp.uni-due.de/Paper/ralf/feaufcu.pdf
|
1998 |
-
M. Sugihara, M. A. Ikeda, and P. Entel:
Electronic structure, Fermi surface, and antiferromagnetism of high-Tc cuprate materials and their doping dependences
Phys. Rev. B 57, 11760 (1998) http://prola.aps.org/abstract/PRB/v57/i18/p11760_1?qid=47bda70ceb1e9c25&qseq=3&show=10
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M. A. Ikeda, M. Sugihara, and P. Entel:
Antiferromagnetism and electronic structure of high-Tc cuprate
J. Korean Phys. Soc. Suppl. 33, S11 (1998)
-
P. Entel, R. Meyer, K. Kadau, H.C. Herper, M. Acet, E.F. Wassermann:
Numerical simulation of martensitic transformations in magnetic transition-metal alloys
J. Magn. Magn. Mater. 177-181, 1409-1410 (1998)
-
M. Mierzejewski, J. Zielinski, and P. Entel:
Eliashberg equations of electrons on a square lattice: Interplay of strong electron-phonon interactions and electron correlations
Phys. Rev. B 57, 590 (1998)
-
P. Entel, R. Meyer, K. Kadau, H. C. Herper and E. Hoffmann:
Martensitic transformations: First-principles calculations combined with molecular-dynamics simulations
Eur. Phys. J. B 5, 379 (1998) http://www.thp.uni-due.de/Paper/entel/zitt98.ps.gz
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R. Meyer and P. Entel:
Martensite - austenite transition and phonon dispersion curves of Fe1-xNix studied by molecular dynamics simulations
Phys. Rev. B 57, 5140 (1998) http://www.thp.uni-due.de/Paper/ralf/prbd6502.ps.gz
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M. E. Gruner, P. Entel:
Monte Carlo simulations of magnetovolume instabilities in anti-Invar systems
Comp. Mat. Sci. 10, 230 (1998) http://www.thp.Uni-Duisburg.de/Paper/me/9707_ICAM97.ps.gz
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M. E. Gruner, R. Meyer, P. Entel:
Monte Carlo simulations of high-moment - low-moment transitions in Invar alloys
Eur. Phys. J. B 2, 107 (1998) http://www.Thp.Uni-Duisburg.DE/Paper/me/9706_ZPhysB.ps.gz
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P. Entel, K. Kadau, R. Meyer, H.C. Herper, M. Schröter, E. Hoffmann:
Large-Scale Molecular-Dynamics Simulations of Martensitic Nucleation an Shape-Memory Effects in Transition Metal Alloys
Phase Transitions 65, 79-108 (1998)
-
R. Meyer and P. Entel:
Computer Simulations of Martensitic Transformations in NiAl-Alloys
Comp. Mat. Sci. 10, 10 (1998) http://www.thp.uni-due.de/Paper/ralf/Strassburg97.ps.gz
|
1997 |
-
P. Entel, H. C. Herper, K. Kadau, R. Meyer, E. Hoffmann, G. Nepecks, M. Acet and W. Pepperhoff:
First-Principles and Molecular-Dynamics Simulations of Martensitic Transformations in Transition-Metal Alloys: Tracing out the Electronic Origin
Novel Materials, edited by B. K. Rao (1997), Dedicated to Prof. Dr. E.F. Wassermann on the occasion of his 60th birthday
-
P. Entel, E. Hoffmann, M. Clossen, K. Kadau, M. Schröter, R. Meyer, H.C. Herper, M-S. Yang:
First-Principles Description of Invar and Martensitic Nucleation in Fe-Based Alloys
The Invar Effect: A Centennial Symposium, Edited by J. Wittenauer, The Minerals, Metals & Materials Society 87-103 (1997)
-
H. C. Herper, E. Hoffmann and P. Entel:
Ab intio investigations of iron-based martensitic systems
Journal de Physique IV, supplement au Journal de Physique III Volume 7, C5-71 (1997) http://www.thp.uni-duisburg.de/Paper/heike/97_ESOMAT97.ps.gz
-
H. C. Herper, E. Hoffmann and P. Entel:
Ab initio investigations of phonon anomalies and martesitic transformations
in "Properties of Inorganic Solids" ed. by A. Gonis et. al 213-218, Plenum, New York (1997) http://www.thp.uni-duisburg.de/Paper/heike/96_IAC1.ps.gz
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R. Meyer, K. Kadau, and P. Entel:
The Martensitic Transformation in Iron-Nickel Alloys: A Molecular Dynamics Study
in "Properties of Complex Inorganic Solids" ed. by A. Gonis et al. 95-100, Plenum, New York (1997)
-
R. Meyer and P. Entel:
Lattice Dynamics of Martensitic Transformations Examined by Atomistic Simulations
Journal de Physique IV, supplement au Journal de Physique III Volume 7, C5-29 (1997) http://www.thp.uni-due.de/Paper/ralf/Enschede97.ps.gz
|
1996 |
-
P. Entel, H.C. Herper, M. Schröter, E. Hoffmann, K. Kadau, R. Meyer:
Ab Initio Description of Displacive Phase Transformations
Contribution submitted to the conference of displacive transformations, Urbana (1996)
-
P. Entel and G. Brieskorn:
Introduction to Quantum Problems and Functional Integrals
in Press (1996)
-
P. Entel:
Electron correlations and functional integrals
Models and Techniques of Statistical Physcis, ed. Bhatterjee, to be published (1996)
-
M. Mierzejewski, J, Zielinski, P. Entel:
d-wave supeconductivity in a strongly correlated electron-phonon system
Phys. Rev. B 53, 431 (1996)
|
1995 |
-
J. Zielinski, M. Mierzejewski, P. Entel, R. Grabowski:
Anisotropic superconductivity in the two-dimensional Hubbard model
J. Superconductivity 8, 135 (1995)
-
E. F. Wassermann, P. Entel:
Invar, AF-Invar, anti-Invar and martensite in fcc Fe-based alloys: An attempt to order this chaos
Journal de Physique IV, supplement au Journal de Physique III Volume 5, C8-287 (1995)
-
H. C. Herper, E. Hoffmann, P. Entel, W. Weber:
Structural phase transformation and phonon softening in iron-based alloys
Journal de Physique IV, supplement au Journal de Physique III Volume 5, C8-293 (1995)
-
M. Schröter, E. Hoffman, Mu-S. Yang, P. Entel. H. Akai, A. Altrogge:
Binding surfaces and structural phase transformations
Journal de Physique IV, supplement au Journal de Physique III Volume 5, C8-273 (1995)
-
J. Zielinski, M. Mierzejewski, P. Entel:
Strong correlations and phonon-induced superconductivity in two-dimensional lattices
in: V National Symposium on Superconductivity, Molecular Physics Reports (1995)
-
P. Entel, O. Franke, H. Herper:
Comments on phonon- and correlation induced s- and d- wave pairing
in: Interacting Electrons in Low-Dimensional Systems, Molecular Physics Reports 11, (1995)
-
M. Schröter, H. Ebert, H. Akai, P. Entel, E. Hoffmann, G.G. Reddy:
First-principles investigations of atomic disorder effects on magnetic and structural instabilities in transition-metal alloys
Physical Reviev B 52, 188 (1995)
-
E. Hoffmann, P. Entel, K. Schwarz, P.Mohn :
First-principles description of magnetovolume instabilities in intermetallic compounds
JMMM 140-144, 237-238 (1995)
-
H. C. Herper, P. Entel and W. Weber:
Electron-Phonon Instabilities and Phonon Softening in Systems with Magnetovolume Instabilities
Journal de Physique IV, supplement au Journal de Physique III Volume 5, C2-129 (1995)
-
R. Meyer and P. Entel:
Molecular Dynamics Study of Iron-Nickel Alloys
Journal de Physique IV, supplement au Journal de Physique III Volume 5, C2-123 (1995)
-
E. Hoffmann, P. Entel, E. Wassermann, K.Schwarz und P. Mohn:
Electronic Structure and Magnetovolume Instabilities of the Hexagonal Laves Compound Fe2Ti
Journal de Physique IV, supplement au Journal de Physique III Volume 5, C2-117 (1995)
|
1994 |
-
M. Mierzejewski, J. Zielinski, P. Entel:
Phonon induced pairing in the two-dimensional Hubbard model
Physica C 235-240, 2143 (1994)
-
O. Franke, P. Entel:
Knight Shift and NMR in YBa2Cu3O7: A mean-field study
Physica C 235-240, 1679 (1994)
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R. Grabowski, J, Zielinski, P. Entel, M, Maska:
Phonon-induced and phonon-free superconductivity in strongly correlated systems
Molecular Physics Reports 7, 169 (1994)
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S. N. Behera, P. Entel, D. Sa:
Electron-phonon interaction, phonon response and Raman scattering in a correlated superconductor
Proceedings of the International Symposium on Local Order in Condensed Matter Physics, ed. S. D. Mahanti and P. Jena, Nova Science, New York, 1994 (1994)
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P. Entel:
Strong-coupling theory of high-temperature superconductivity
Proceedings of the International Symposium on Local Order in Condensed Matter Physics, ed S. D. Mahanti and P. Jena, Nova Science, New York, 1994 (1994)
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1993 |
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P. Entel, E. Hoffmann, P. Mohn, K. Schwarz and V.L. Moruzzi:
First-principles calculations of the instability leading to the Invar effect
Physical Review B 47, 8706 (1993)
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E. Hoffmann, H. Herper, P. Entel, S.G. Mishra, P. Mohn, and K. Schwarz:
Microscopic theory of the martensitic transition in Fe1-xNix
Physical Review B 47, 5589 (1993)
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R. Meyer and P. Entel:
Specific details of the mean-field slave-boson solution of the Hubbard model
Physical Review B 47, 1099 (1993)
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E. Hoffmann, H. Herper, P. Entel, P. Mohn, K. Schwarz:
Microscopic Theory of the Martensitic Transformation in Fe1-xNix
Int. J. Mod. Phys. B7, 679 (1993)
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S. G. Mishra, P. Entel:
Invar versus martenstic transformations in transition metal alloys
Report of the Institute of Physics, Bubaneswar, India, IP/BBSR/93-6 (1993)
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S. N. Behera, P. Entel, Manidipa Mitra:
Electron-phonon interaction in a strongly correlated system
Phonon Physics, Cochin University, Kerala (1993)
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P. Entel:
Strong-coupling theory of high-temperature superconductivity
Strongly Correlated Electron Systems, ed. J. Aksakamit and M. Matlak, Silesian Universtiy, Katowice 35 (1993)
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M. Schröter, P. Entel:
Landau description of magnetovolume effects in itinerant magnetic systems
Int. J. Mod. Phys. B 7, 687 (1993)
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1992 |
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J. Zielinski, M. Matlak, P. Entel:
On the possible significance of electronic correlations for phonon-induced superconductivity
Phys. Letters A 165, 285 (1992)
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S. N. Behera, M. P. Das, P. Entel:
Hall effect in correlated fermion systems
Stronly Correlated Fermion Systems, ed M. P. Das and D. Nelson, Nova Scinece, New York 191 (1992)
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M. Schröter, B. Schmitz and P. Entel:
Landau description for itinerant electron antiferromagnets
Journal of Mag. and Magn. Mat. 104-107, 747 (1992)
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