TTTP: List of Publications, group of Prof. Entel

List of Publications, group of Prof. Entel

[Publications] [PhD Theses] [Diploma and Master Theses][Habilitations] (Change entry)

Publications
2013
A. Grünebohm, P. Entel, and C. Ederer: First-principles investigation of incipient ferroelectric trends of rutile TiO₂ in bulk and at the (110) surface Phys. Rev. B 87, 054110 (2013) arXiv:1211.6853 Heike C. Herper, Peter Kratzer, Heiko Wende, Bernhard Krumme, Kurt Westerholt, Peter Entel : Ferromagnetic Heusler Alloy Thin Films: Electronic Properties and Magnetic Moment Formation Springer Tracts in Modern Physics 246, 119-162 (2013)
2012
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) 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 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 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) 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) 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) 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
2011
H. C. Herper, B. Krumme, D. Ebke, C. Antoniak, C. Weis, A. Warland, A. Hütten, H. Wende, and P. Entel: Co_2+xFe_1-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) 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) 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) 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) 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 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 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 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 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 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 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 Markus E. Gruner and Peter Entel: Structural and magnetic properties of ternary Fe_1-xMn_xPt nanoalloys from first principles Beilstein Journal of Nanotechnology 2, 162 (2011) http://dx.doi.org/10.3762/bjnano.2.20 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
2010
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) 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 Ni_2+xMn_1-xGa Physical Review B 81, 094411 (2010) http://dx.doi.org/10.1103/PhysRevB.81.094411 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 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 Antje Dannenberg, Mario Siewert, Markus E. Gruner, Manfred Wuttig and Peter Entel: Competing structural ordering tendencies in Heusler-type alloys with high Curie temperatures: Fe₂CoGa_1-xZn_x studied by first-principles calculations Physical Review B 82, 214421 (2010) http://link.aps.org/doi/10.1103/PhysRevB.82.214421 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 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 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 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 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 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 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 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 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 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 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 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 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
2009
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 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 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 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) 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 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 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 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 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 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
2008
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
2007
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 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 R. Meyer and P. Entel: Vibrational properties of metallic nanoparticles Z. Krist. (2007), accepted for publication 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 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 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) 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 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 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 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
2006
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) 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) W. A. Adeagbo, A. T. Zayak and P. Entel.: Phonon dispersion relation of Fe3Ni: Direct Method versus Linear response Phase Transitions 79, 853 (2006) 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 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 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 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 H. C. Herper and P. Entel: Domain walls in systems with large magneto-crystalline anisotropy Phase Transitions 79, 827 (2006) 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 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 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 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 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 M. E. Gruner, A. Hucht, P. Entel, M. Farle: Verfahren zum Öffnen von Hohlstrukturen aus magnetischen Nanopartikeln PCT-Patentanmeldung WO 2006/119957 A2, (2006) M. Sugihara, J. Hufen, V. Buss: Origin and Consequences of Steric Strain in the Rhodopsin Binding Pocket Biochemistry 45, 801 (2006) 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) 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 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/ 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 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
2005
W. A. Adeagbo, and P. Entel: Influence of dipole interaction on lattice dynamics of crystalline ice. Phase Transitions 78, 677 (2005) 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 G. Rollmann, R. Meyer, and P. Entel: Nucleation and growth of Ni clusters in an Ar atmosphere Phase Transitions 78, 733-740 (2005) 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
2004
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 Mn_xAl_50-x and modulated martensitic structures Phys. Rev. B 70, 014111 (2004) http://www.thp.uni-due.de/Paper/alexei/paper_thomas.pdf 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 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 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 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 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 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 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
2003
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
2002
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 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 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 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 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 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 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 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 M. E. Gruner and P. Entel: High-moment - low-moment description of magnetovolume effects in Y(Mn_xAl_1-x)₂ and Y_xSc_1-xAl₂ Phase Transitions 75, 221 (2002) http://www.thp.uni-duisburg.de/Paper/me/SDHS00.pdf 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 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 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 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
2001
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 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 M. Demeter, M. Neumann, A. V. Postnikov, V. M. Cherkashenko, V.R. Galakhov and E. Z. Kurmaev: Electronic structure of the mixed-valent system V_2-xMo_xO₅ 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 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 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 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 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 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 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 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
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 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 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 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) 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 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 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 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 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 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 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 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 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
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 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 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 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 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 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 R. Meyer and P. Entel: Martensite - austenite transition and phonon dispersion curves of Fe_1-xNi_x studied by molecular dynamics simulations Phys. Rev. B 57, 5140 (1998) http://www.thp.uni-due.de/Paper/ralf/prbd6502.ps.gz 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 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 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 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) R. Grabowski, J, Zielinski, P. Entel, M, Maska: Phonon-induced and phonon-free superconductivity in strongly correlated systems Molecular Physics Reports 7, 169 (1994) 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) 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)
1993
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) E. Hoffmann, H. Herper, P. Entel, S.G. Mishra, P. Mohn, and K. Schwarz: Microscopic theory of the martensitic transition in Fe_1-xNi_x Physical Review B 47, 5589 (1993) R. Meyer and P. Entel: Specific details of the mean-field slave-boson solution of the Hubbard model Physical Review B 47, 1099 (1993) E. Hoffmann, H. Herper, P. Entel, P. Mohn, K. Schwarz: Microscopic Theory of the Martensitic Transformation in Fe_1-xNi_x Int. J. Mod. Phys. B7, 679 (1993) 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) S. N. Behera, P. Entel, Manidipa Mitra: Electron-phonon interaction in a strongly correlated system Phonon Physics, Cochin University, Kerala (1993) P. Entel: Strong-coupling theory of high-temperature superconductivity Strongly Correlated Electron Systems, ed. J. Aksakamit and M. Matlak, Silesian Universtiy, Katowice 35 (1993) M. Schröter, P. Entel: Landau description of magnetovolume effects in itinerant magnetic systems Int. J. Mod. Phys. B 7, 687 (1993)
1992
J. Zielinski, M. Matlak, P. Entel: On the possible significance of electronic correlations for phonon-induced superconductivity Phys. Letters A 165, 285 (1992) 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) M. Schröter, B. Schmitz and P. Entel: Landau description for itinerant electron antiferromagnets Journal of Mag. and Magn. Mat. 104-107, 747 (1992)

V. A. Moskalenko, P. Entel, and D. F. Digor: Interaction of strongly correlated electrons and acoustical phonons , in print http://www.thp.uni-due.de/Paper/entel/elph-25-02-2005.pdf

PhD Theses

Anna Grünebohm:
An ab initio study of multicomponent polar oxide based systems in combination with ferromagnetic metals
(2012-10-05)

Mario Siewert:
Electronic, magnetic and thermodynamic properties of magnetic shape memory alloys from first principles
(2012-?)

Sanjeev Kumar Nayak:
A Treatise on first-principles studies of ZnO as diluted magnetic semiconductor
(2012-04-24)

Sanjubala Sahoo:
??
(2011-?)

Antje Dannenberg:
??
(2010-?)

Georg Rollmann:
Ab initio Simulationen eisenhaltiger Systeme: Vom Festkörper zum Cluster
(2007-04-26)

Waheed A. Adeagbo:
Structural and dynmaical properties of inclusion complexes compounds and the solvents from first-principle investigations
(2004-04-20)

Markus Ernst Gruner:
Monte-Carlo-Simulationen von Magnetovolumeneffekten in Festkörpern und Nanopartikeln
(2003-12-22)

Alexey T. Zayak:
A first-principles investigation of the magnetic, structural and dynmaical properties of Ni₂MnGa
(2003-11-24)

Kai Kadau:
Molekulardynamik-Simulationen von strukturellen Phasenumwandlungen in Festkörpern, Nanopartikeln und ultradünnen Filmen
(2000-12-15)

Heike C. Herper:
Ab-initio-Untersuchung magnetischer und struktureller Eigenschaften von 3d-Übergangsmetallen und ihren Legierungen
(2000-01)

Ralf Meyer:
Computersimulationen martensitischer Phasenübergänge in Eisen-Nickel- und Nickel-Aluminium-Legierungen
(1998-04)

Olaf Franke:
Zur Theorie der Hochtemperatursupraleitung in CuO₂-Schichten im Rahmen von Mehr-Band-Hubbard-Modellen
(1993-12)

Marianne Schröter:
Theoretische Beschreibung von Magnetovolumeneffekten in Metallen
(1992-09)

Diploma and Master Theses

Anna Grünebohm:
Ab initio Untersuchungen der elektronischen und magnetischen Struktur von Metall-Halbleiter-Grenzflächen und ihr Einfluss auf den elektronischen Transport
(2008-08)

Antje Dannenberg:
Ab initio Untersuchungen der Oberflächenenergien von Fe, Co, Mn und Pt und ihren Legierungen
(2008-09-23)

Stephan Buschmann:
Strukturelle und magnetische Eigenschaften von dipolaren Nanoteilchen
(2005-10-01)

Ralf Gehrke:
Entwicklung einer Dichtefunktionalmethode unter Verwendung von Ortsraumverfahren zur Untersuchung von Clustern
(2004-09-30)

Magnus Kreth:
Numerische Simulation von strukturellen Änderungen in Festkörpern und Nanopartikeln
(2002-12)

Georg Rollmann:
Ab initio Molekulardynamik-Simulationen von Nanopartikeln
(2001-03)

Karl-Peter Nos:
Untersuchungen hochdimensionaler Potentialflächen von Clustern
(1999-08)

Kathrin Nierholz:
Untersuchungen des fest-flüssig-Übergangs von Nanopartikeln mittels Molekulardynamik-Simulationen
(1999-08)

Rainer Spettmann:
Ab initio Molekulardynamik-Simulationen von Wachstumsprozessen auf Halbleiteroberflächen
(1998-01)

Michael Clossen:
Molekulardynamik-Simulationen von Materialermüdungseffekten
(1996-09)

Kai Kadau:
Molekulardynamik-Simulationen der martensitischen Phasenumwandlung im Eisen-Nickel-Legierungssystem
(1996-09)

Stefan Grabowski:
Spektrale Eigenschaften des Hubbard-Modells
(1996-11)

Markus Gruner:
Simulationen von statistischen Modellen zur Beschreibung von Moment-Volumen-Instabilitäten
(1995-09)

Mu-Sung Yang:
Ab-initio Berechnungen der Moment-Volumen-Instabilitäten in Übergangsmetall-Verbindungen
(1995-03)

Andreas Schouten:
Diagrammatische Störungsrechnung für das Hubbard-Modell unter Verwendung von computeralgebraischen Methoden
(1993-02)

Ralf Meyer:
Das Hubbardmodell in der Hilfsbosonenformulierung: Eine Untersuchung auf Bipartite-Gittern
(1992-12)

Heike Herper:
Anwendung des Flußphasenkonzepts auf korrelierte Elektronensysteme im Magnetfeld zur Berechnung von Energiespektren und Grundzustandseigenschaften
(1991-12)

Eva Kaufmann:
Die Hilfsbosonenmethode für hochkorrelierte Elektronensysteme
(1991-07)

List of Publications, group of Prof. Entel

Publications

2013

2012

2011

2010

2009

2008

2007

2006

2005

2004

2003

2002

2001

2000

1999

1998

1997

1996

1995

1994

1993

1992

PhD Theses

Diploma and Master Theses

Habilitations