List of publications, group of Prof. Entel

Publications (since 1992)

2012

• 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
  
  
• 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
  
  
• 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
  
  
• 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
  
  
• 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, p. 277-288 (2012)
  
  
• 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, p. 67-77 (2012)
  
  
• 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, p. 19-47 (2012)
  
  

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, p. 50-53 (2011)
  
  
• 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, p. 528 (2011)
  
  
• 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, p. 206105 (2011)
  
  
• 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, p. 191904 (2011)
  
  
• 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, p. 132105 (2011)
  
  
• 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, p. 214415 (2011)
  
  
• 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, p. 1 (2011)
  
  
• 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, p. 162 (2011)
  
  
• R. Meyer and D. Comtesse:
  Vibrational density of states of silicon nanoparticles
  Phys. Rev. B (2011), accepted
  
  

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, p. 094411 (2010)
  
  
• 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, p. 138 (2010)
  
  
• 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, p. 144 (2010)
  
  
• 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, p. 214421 (2010)
  
  
• Markus Ernst Gruner:
  Chemical trends in structure and magnetism of bimetallic nanoparticles from atomistic calculations
  J. Phys. D: Appl. Phys. 43, p. 474008 (2010)
  
  
• 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, p. 1200-G04-01 (2010)
  
  
• 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, p. 5949-5961 (2010)
  
  
• 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, p. 064420 (2010)
  
  
• 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, p. 054418 (2010)
  
  
• 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, p. 1200-G04-03 (2010)
  
  
• Markus Ernst Gruner:
  First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys
  Mater. Res. Soc. Symp. Proc. 1200E, p. 1200-G04-04 (2010)
  
  
• 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 films on GaAs(001)
  Journal of Physics: Conference Series 200, p. 072105 (2010)
  
  
• 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, p. 072021 (2010)
  
  
• 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, p. 072038 (2010)
  
  
• Markus Ernst Gruner:
  Core-shell morphologies of FePt and CoPt nanoparticles: An ab initio comparison
  Journal of Physics: Conference Series 200, p. 072039 (2010)
  
  
• 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, p. 064109 (2010)
  
  
• 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, p. 3 (2010)
  
  

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, p. 144403 (2009)
  
  
• Alfred Hucht:
  Non-equilibrium phase transition in an exactly solvable driven Ising model with friction
  Phys. Rev. E 80, p. 061138 (2009)
  
  
• 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, p. 245438 (2009)
  
  
• 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, p. 04004 (2009)
  
  
• 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, p. 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, p. 064417 (2009)
  
  
• Markus Ernst Gruner and Peter Entel:
  Simulating functional magnetic materials on supercomputers
  J. Phys.: Condens. Matter 21, p. 293201 (2009)
  
  
• 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, p. 064238 (2009)
  
  
• 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, p. 035702 (2009)
  
  
• Markus E. Gruner and Antje Dannenberg:
  Structure and magnetism of near-stoichiometric FePd nanoparticles
  Journal of Magnetism and Magnetic Materials 321, p. 861 (2009)
  
  
• 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, p. 064228 (2009)
  
  

2008

• H. C. Herper and P. Entel:
  Interface structure and magnetism of Fe₃Si/GaAs(110) multilayers: An ab-initio study
  Philosophical Magazine 88, p. 2699 (2008)
  
  
• Georg Rollmann, Sanjubala Sahoo, Alfred Hucht, and Peter Entel:
  Magnetism and chemical ordering in binary transition metal clusters
  Phys. Rev. B 78, p. 134404 (2008)
  
  
• 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, p. 184427 (2008)
  
  
• Dirk Kadau, Alfred Hucht, Dietrich E. Wolf:
  Magnetic Friction in Ising Spin Systems
  Phys. Rev. Lett. 101, p. 137205 (2008)
  
  
• Markus E. Gruner and Peter Entel:
  Simulating functional magnetic materials on supercomputers
  Psi-k Newsletter - Scientific Highlight of the Month 89, p. 36 (2008)
  
  
• 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, p. 2725 (2008)
  
  
• 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, p. 3 (2008)
  
  
• 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, p. 1050-BB03-01 (2008)
  
  
• 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, p. 1839 (2008)
  
  
• M. E. Gruner:
  Antiferromagnetism and segregation in cuboctahedral FePt nanoparticles
  J. Phys. D: Appl. Phys. 41, p. 134015 (2008)
  
  
• 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, p. 21 (2008)
  
  
• 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, p. 193 (2008)
  
  
• Heike C. Herper and Peter Entel:
  Influence of domain wall scattering on the magnetoresistance of Co and Co₈₀Pt₂₀ film systems
  Phys. Rev. B 77, p. 174406 (2008)
  
  
• Markus E. Gruner, Georg Rollmann, Peter Entel and Michael Farle:
  Multiply Twinned Morphologies of FePt and CoPt Nanoparticles
  Phys. Rev. Lett. 100, p. 087203 (2008)
  
  
• 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, p. 161 (2008), ISBN: 978-3-9810843-5-1
  
  
• 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, p. 117 (2008)
  
  
• 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, p. 315001 (2008)
  
  
• 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, p. 3825 (2008)
  
  
• 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, p. 218 (2008)
  
  
• 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, p. 258 (2008)
  
  

2007

• Markus E. Gruner and Peter Entel:
  Ab Initio Simulations of Functional Magnetic Materials
  inSiDE - Innovatives Supercomputing in Deutschland 5 (2), p. 34 (2007)
  
  
• 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, p. 0998-J01-06 (2007)
  
  
• 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
  
  
• Alfred Hucht:
  Thermodynamic Casimir effect in ⁴He films near T_λ: Monte Carlo results
  Phys. Rev. Lett. 99, p. 185301 (2007)
  
  
• 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, p. 083402 (2007)
  
  
• 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, p. 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, p. 2761 (2007)
  
  
• 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, p. 290-294 (2007)
  
  
• A. Hucht, S. Buschmann and P. Entel:
  Molecular dynamics simulations of the dipolar-induced formation of magnetic nanochains and nanorings
  Europhys. Lett. 77, p. 57003 (2007)
  
  
• M. E. Gruner and P. Entel:
  Magnetic properties of nanostructured hollow microspheres
  Journal of Magnetism and Magnetic Materials 310, p. 2453 (2007)
  
  

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, p. 839 (2006)
  
  
• W. A. Adeagbo, A. T. Zayak and P. Entel.:
  Phonon dispersion relation of Fe3Ni: Direct Method versus Linear response
  Phase Transitions 79, p. 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, p. 111903 (2006)
  
  
• 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, p. 045311 (2006)
  
  
• S. Sahoo, G. Rollmann and P. Entel:
  Segregation and ordering in binary transition metal clusters
  Phase Transitions 79, p. 693-700 (2006)
  
  
• H. C. Herper:
  Electric transport peerpendicular to the planes
  phys. stat. sol. (b) 243, p. 2632 (2006)
  
  
• H. C. Herper and P. Entel:
  Domain walls in systems with large magneto-crystalline anisotropy
  Phase Transitions 79, p. 827 (2006)
  
  
• G. Rollmann, P. Entel and S. Sahoo:
  Competing structural and magnetic effects in small iron clusters
  Comput. Mater. Sci. 35, p. 275 (2006)
  
  
• G. Rollmann, H. C. Herper and P. Entel:
  Electron correlation effects in the Fe dimer
  J. Phys. Chem. A 110, p. 10799 (2006)
  
  
• S. K. Nayak, M. E. Gruner and P. Entel:
  Possible one-dimensional structures obtained from transition metal atom doped silicon nanoclusters
  Phase Transitions 79, p. 709-716 (2006)
  
  
• M. E. Gruner, G. Rollmann, S. Sahoo, P. Entel:
  Magnetism of close packed Fe₁₄₇ clusters
  Phase Transitions 79, p. 701 (2006)
  
  
• 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, p. 173 (2006)
  
  
• 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, p. 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, p. 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, p. 865-889 (2006)
  
  
• 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, p. 159 (2006), ISBN 3-00-017351-X
  
  
• 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, p. 163 (2006)
  
  
• 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) p. 117 (2006)
  
  

2005

• W. A. Adeagbo, and P. Entel:
  Influence of dipole interaction on lattice dynamics of crystalline ice.
  Phase Transitions 78, p. 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, p. 054113 (2005)
  
  
• G. Rollmann, R. Meyer, and P. Entel:
  Nucleation and growth of Ni clusters in an Ar atmosphere
  Phase Transitions 78, p. 733-740 (2005)
  
  
• G. Rollmann and P. Entel:
  Electron correlation effects in samll iron clusters
  Comput. Lett. 1, p. 288 (2005)
  
  
• 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, p. 723 (2005)
  
  
• S. K. Nayak, M. E. Gruner, and P. Entel:
  Domain formation in hollow spherical Invar nano-particles
  Phase Transitions 78, p. 711 (2005)
  
  
• 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, p. 741 (2005)
  
  
• 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
  
  
• 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
  
  
• 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, p. 271 (2005)
  
  
• 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, p. 035309 (2005)
  
  
• M. Sugihara and V. Buss:
  Retinal versus 13-demethyl-retinal inside the rhodopsin binding pocket - a QM/MM study
  Phase Transitions 78, p. 11 (2005)
  
  
• 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, p. 277 (2005)
  
  
• M. E. Gruner and P. Entel:
  Simulation of the (p, T) phase diagram of the temperature driven metamagnet alpha-FeRh
  Phase Transitions 78, p. 209 (2005)
  
  
• A. T. Zayak, W. A. Adeagbo, P. Entel, and V. D. Buchelnikov:
  Crystal structures of Ni₂MnGa from density functional calculations
  Phase Transitions 78, p. 259 (2005)
  
  
• G. Rollmann, P. Entel, A. Rohrbach, and J. Hafner:
  High-pressure characteristics of alpha-Fe₂O₃ using DFT+U
  Phase Transitions 78, p. 251 (2005)
  
  
• 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, p. 874 (2005)
  
  
• W. A. Adeagbo, A. Zayak, and P. Entel:
  Ab-initio study of structure and dynamics properties of crystalline ice
  Phase Transitions 78, p. 179 (2005)
  
  
• 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, p. 35 (2005)
  
  

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, p. e1449 (2004)
  
  
• 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, p. 20419 (2004)
  
  
• S. M. Bose, S. N. Behera, S. N. Sarangi, and P. Entel:
  Raman spectra of filled carbon nanotubes
  Physica B 351, p. 129 (2004)
  
  
• 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, p. 225 (2004)
  
  
• 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, p. 191 (2004)
  
  
• A. V. Postnikov and P. Entel:
  Ab initio simulation of Fe and TiC clusters
  Phase Transitions 77, p. 149 (2004)
  
  
• G. Rollmann and P. Entel:
  Interaction of atomic hydrogen with silane molecules
  Phase Transitions 77, p. 139 (2004)
  
  
• 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, p. 31 (2004)
  
  
• Yu. Ya. Gafner, S. L. Gafner, and P. Entel:
  Formation of an icosahedral structure during crystallization of nickel nanoclusters
  Phys. Solid State 46, p. 1327 (2004)
  
  
• 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), p. 187 (2004)
  
  
• G. Rollmann, A. Rohrbach, P. Entel, and J. Hafner:
  First-principles calculation of the structure and magnetic phases of hematite
  Phys. Rev. B 69, p. 165107 (2004)
  
  
• G. Rollmann, S. Sahoo, and P. Entel:
  Structural and magnetic properties of Fe-Ni clusters
  phys. stat. solidi (a) 201, p. 3263 (2004)
  
  
• 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) p. 101 (2004)
  
  
• 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, p. 2719 (2004)
  
  
• 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, p. 177 (2004)
  
  
• 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, p. 571 (2004)
  
  
• 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, p. 52 (2004)
  
  
• 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, p. 014111 (2004)
  
  
• A. T. Zayak, P. Entel, and V. D. Buchelnikov :
  Dynamical properties of Ni₂MnGa determined from density functional calculations
  Phase Transitions 77, p. 253 (2004)
  
  
• M. Kreth, P. Entel, K. Kadau, and R. Meyer:
  Molecular-dynamics study of the local symmetry changes in metallic liquids
  Phase Transitions 77, p. 89 (2004)
  
  
• 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) p. 179 (2004)
  
  
• A. T. Zayak and P. Entel:
  Role of shuffles and atomic disorder in Ni-Mn-Ga
  Mater.Sci. Eng. A 378, p. 419 (2004)
  
  
• W. A. Adeagbo and P. Entel:
  Determination of melting of water clsuters using density functional theory
  Phase Transitions 77, p. 63 (2004)
  
  
• W. A. Adeagbo, V. Buss, and P. Entel:
  Calculation of a beta-cyclodextrin-binaphtyl inclusion complex using density functional theory
  Phase Transitions 77, p. 53 (2004)
  
  
• 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, p. 3673 (2004)
  
  

2003

• H. C. Herper:
  Electric transport perpendicular to the planes
  Psi-k Newsletter 55, p. 134 (2003)
  
  
• 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, p. 064415 (2003)
  
  
• 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, p. 101 (2003)
  
  
• 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, p. 101 (2003)
  
  
• 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, p. 134421 (2003)
  
  
• S. Sil and P. Entel:
  Electronic transport in magnetic domain-wall structure
  Phase Transitions 76, p. 467 (2003)
  
  
• V. Crisan and P. Entel:
  A first-principles investigation of the structural and magnetic stability of Fe/GaAs(001)
  Phase Transitions 76, p. 385 (2003)
  
  
• P. Entel:
  Filigrane Simulationen - Modellrechnung bei nichtmetallischen und metallischen Nanoclustern
  Forum Forschung 2003/2004, Herausgeber: Rektor der Universität Duisburg-Essen, p. 28 (2003)
  
  
• A. V. Postnikov, P. Entel, and J. M. Soler:
  Density functional simulation of small Fe nanoparticles
  Eur. Phys. J. D 25, p. 261 (2003)
  
  
• K. Kadau, M. E. Gruner, P. Entel, and M. Kreth:
  Modeling structural and magnetic phase transitions in iron-nickel nanoparticles
  Phase Transitions 76, p. 355 (2003)
  
  
• 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, p. 985 (2003)
  
  
• 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, p. 12045 (2003)
  
  
• 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, p. 159 (2003)
  
  
• 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, p. 132402 (2003)
  
  
• R. Singh, S. Prakash, R. Meyer, and P. Entel:
  Phonon density of states in Nanocrystalline ⁵⁷Fe
  Pramana (India) 60, p. 547 (2003)
  
  
• R. Meyer, Laurent J. Lewis, S. Prakash, and P. Entel:
  Vibrational Properties of Nanoscale Materials: From Nanoparticles to Nanocrystalline Materials
  Phys. Rev. B 68, p. 104303 (2003)
  
  
• 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, p. 3245 (2003)
  
  
• 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, p. 523 (2003)
  
  

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, p. 15259 (2002)
  
  
• 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, p. 014416 (2002)
  
  
• R. Meyer and L. J. Lewis:
  Stacking-fault energies for Ag, Cu, and Ni from empirical tight-binding potentials
  Phys. Rev. B 66, p. 052106/1-4 (2002)
  
  
• 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, p. 77 (2002)
  
  
• A. T. Zayak, V. D. Buchelnikov, and P. Entel:
  A Ginzburg-Landau Theory for Ni-Mn-Ga
  Phase Transitions 75, p. 243 (2002)
  
  
• R. Meyer, S. Prakash, and P. Entel:
  Capillary Pressure and Phonons in Ag, Au, Cu and Ni Nanoparticles
  Phase Transitions 75, p. 51 (2002)
  
  
• H. C. Herper, E. Hoffmann, and P. Entel:
  Ab Initio Study of Iron and Cr/Fe(001)
  Phase Transitions 75, p. 185 (2002)
  
  
• 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, p. 41 (2002)
  
  
• 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, p. 221 (2002)
  
  
• A. V. Postnikov and P. Entel:
  Ab initio molecular dynamics and elastic properties of TiC and TiN nanoparticles
  MRS Symp. Proc. Vol. 704, p. W6.3.1 (2002)
  
  
• 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, p. W8.9.1 (2002)
  
  
• V. D. Buchelnikov, A. T. Zayak, and P. Entel:
  Magnetoelastic influence on structural phase transitions in cubic ferromagnets
  J. Magn. Magn. Mater. 242-245, p. 1457 (2002)
  
  
• 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, p. 203 (2002)
  
  

2001

• H. Meyer, P. Entel, and J. Hafner:
  Physisorption of water on salt surfaces
  Surf. Sci. 488, p. 177-192 (2001)
  
  
• 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, p. 1019-1023 (2001)
  
  
• 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, p. 708-711 (2001)
  
  
• G. Rollmann, P. Entel and V. Crisan:
  First-Principles Investigations of Precursor Molecules for Microclusters
  Phase Transitions (2001)
  
  
• 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)
  
  
• K. Kadau and P. Entel:
  Atomistic Investigations of the Thermodynamical Stability and Martensitic Nucleation of Fe₈₀Ni₂₀ Nanoparticles
  Phase Transitions (2001)
  
  
• P. Entel, H. Ebert, V. Crisan, and H. Akai:
  First-Principles Calculations of the Instabilities in Fe-(Ni, Co, Pt) Alloys
  Phase Transitions (2001)
  
  
• V. Zlatic, B. Horvatic, B. Dolicki, S. Grabowski, P. Entel, and K. D. Schotte :
  Perturbation expansion for the two-dimensional Hubbard model
  PRB 63, p. 035104/1-10 (2001)
  
  
• S. Grabowski, K. Kadau, and P. Entel:
  Atomistic Modeling of Diffusion in Aluminum
  Phase Transitions (2001), accepted for publication
  
  
• 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, p. 205501 (2001)
  
  

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 p. 346 (2000)
  
  
• 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 p. 3 (2000)
  
  
• 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, p. 107 (2000)
  
  
• 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, p. 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, p. 245XX1 (2000)
  
  
• 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 p. 44-56 (2000)
  
  
• 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, p. 141 (2000)
  
  
• 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, p. 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
  
  
• P. Entel, R. Meyer and K. Kadau:
  Molecular dynamics simulations of martensitic transformations
  Philos. Mag. B 80, p. 183-194 (2000)
  
  
• M. E. Gruner, S. Sil and P. Entel:
  Simulation of Magnetovolume Effects in Fe₆₅Ni₃₅ Nanoparticles
  Prog. Theor. Phys. Suppl. 138, p. 154 (2000)
  
  
• 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, p. 156-167 (2000)
  
  
• 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)
  
  
• V. Buss, O. Weingart, and M. Sugihara:
  Fast Photoisomerization of a Rhodopsin Model - An Ab Initio Molecular Dynamics Study
  Angew. Chem. Int. Ed. 39, p. 2784 (2000)
  
  

1999

• M. Sugihara, M. A. Ikeda, and P. Entel:
  Antiferromagnetism of high-Tc cuprate and its doping dependence
  Molecular Phys. Reports 24, p. 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 p. 217 (1999)
  
  
• 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 p. 210 (1999)
  
  
• 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 p. 167 (1999)
  
  
• E. Hoffmann and P. Entel:
  From Solids to Clusters
  International Symposium on Structure and Dynamics of Heterogeneous Systems p. 148 (1999)
  
  
• 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 p. 44 (1999)
  
  
• 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, p. 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, p. 3839 (1999)
  
  
• K. Kadau and P. Entel:
  Atomistic study of the structural transformation in thin iron films on copper
  J. Magn. Magn. Mater. 198-199, p. 531 (1999)
  
  
• K. Kadau, R. Meyer, and P. Entel:
  Molecular-dynamics study of thin iron films on copper
  Surf. Rev. Lett. 6, p. 35-43 (1999)
  
  

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, p. 11760 (1998)
  
  
• M. A. Ikeda, M. Sugihara, and P. Entel:
  Antiferromagnetism and electronic structure of high-Tc cuprate
  J. Korean Phys. Soc. Suppl. 33, p. 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, p. 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, p. 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, p. 379 (1998)
  
  
• 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, p. 5140 (1998)
  
  
• M. E. Gruner, P. Entel:
  Monte Carlo simulations of magnetovolume instabilities in anti-Invar systems
  Comp. Mat. Sci. 10, p. 230 (1998)
  
  
• M. E. Gruner, R. Meyer, P. Entel:
  Monte Carlo simulations of high-moment - low-moment transitions in Invar alloys
  Eur. Phys. J. B 2, p. 107 (1998)
  
  
• 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, p. 79-108 (1998)
  
  
• R. Meyer and P. Entel:
  Computer Simulations of Martensitic Transformations in NiAl-Alloys
  Comp. Mat. Sci. 10, p. 10 (1998)
  
  

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 p. 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, p. C5-71 (1997)
  
  
• 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 p. 213-218, Plenum, New York (1997)
  
  
• 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. p. 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, p. C5-29 (1997)
  
  

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, p. 431 (1996)
  
  

1995

• J. Zielinski, M. Mierzejewski, P. Entel, R. Grabowski:
  Anisotropic superconductivity in the two-dimensional Hubbard model
  J. Superconductivity 8, p. 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, p. 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, p. 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, p. 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, p. 188 (1995)
  
  
• E. Hoffmann, P. Entel, K. Schwarz, P.Mohn :
  First-principles description of magnetovolume instabilities in intermetallic compounds
  JMMM 140-144, p. 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, p. 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, p. 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, p. C2-117 (1995)
  
  

1994

• M. Mierzejewski, J. Zielinski, P. Entel:
  Phonon induced pairing in the two-dimensional Hubbard model
  Physica C 235-240, p. 2143 (1994)
  
  
• O. Franke, P. Entel:
  Knight Shift and NMR in YBa₂Cu₃O₇: A mean-field study
  Physica C 235-240, p. 1679 (1994)
  
  
• R. Grabowski, J, Zielinski, P. Entel, M, Maska:
  Phonon-induced and phonon-free superconductivity in strongly correlated systems
  Molecular Physics Reports 7, p. 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, p. 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, p. 5589 (1993)
  
  
• R. Meyer and P. Entel:
  Specific details of the mean-field slave-boson solution of the Hubbard model
  Physical Review B 47, p. 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, p. 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 p. 35 (1993)
  
  
• M. Schröter, P. Entel:
  Landau description of magnetovolume effects in itinerant magnetic systems
  Int. J. Mod. Phys. B 7, p. 687 (1993)
  
  

1992

• J. Zielinski, M. Matlak, P. Entel:
  On the possible significance of electronic correlations for phonon-induced superconductivity
  Phys. Letters A 165, p. 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 p. 191 (1992)
  
  
• M. Schröter, B. Schmitz and P. Entel:
  Landau description for itinerant electron antiferromagnets
  Journal of Mag. and Magn. Mat. 104-107, p. 747 (1992)
  
  

• V. A. Moskalenko, P. Entel, and D. F. Digor:
  Interaction of strongly correlated electrons and acoustical phonons
  , in print
  
  

Dissertationen (since 1992)

• Marianne Schröter:
  Theoretische Beschreibung von Magnetovolumeneffekten in Metallen
  (September 1992)
  
  
• Olaf Franke:
  Zur Theorie der Hochtemperatursupraleitung in CuO₂-Schichten im Rahmen von Mehr-Band-Hubbard-Modellen
  (Dezember 1993)
  
  
• Ralf Meyer:
  Computersimulationen martensitischer Phasenübergänge in Eisen-Nickel- und Nickel-Aluminium-Legierungen
  (April 1998)
  
  
• Heike C. Herper:
  Ab-initio-Untersuchung magnetischer und struktureller Eigenschaften von 3d-Übergangsmetallen und ihren Legierungen
  (Januar 2000)
  
  
• Kai Kadau:
  Molekulardynamik-Simulationen von strukturellen Phasenumwandlungen in Festkörpern, Nanopartikeln und ultradünnen Filmen
  (15.12.2000)
  
  
• Markus Ernst Gruner:
  Monte-Carlo-Simulationen von Magnetovolumeneffekten in Festkörpern und Nanopartikeln
  (22.12.2003)
  
  
• Alexey T. Zayak:
  A first-principles investigation of the magnetic, structural and dynmaical properties of Ni₂MnGa
  (24.11.2003)
  
  
• Waheed A. Adeagbo:
  Structural and dynmaical properties of inclusion complexes compounds and the solvents from first-principle investigations
  (20.4.2004)
  
  
• Georg Rollmann:
  Ab initio Simulationen eisenhaltiger Systeme: Vom Festkörper zum Cluster
  (26.04.2007)
  
  

Diplomarbeiten (since 1992)

• Eva Kaufmann:
  Die Hilfsbosonenmethode für hochkorrelierte Elektronensysteme
  (Juli 1991)
  
  
• Heike Herper:
  Anwendung des Flußphasenkonzepts auf korrelierte Elektronensysteme im Magnetfeld zur Berechnung von Energiespektren und Grundzustandseigenschaften
  (Dezember 1991)
  
  
• Ralf Meyer:
  Das Hubbardmodell in der Hilfsbosonenformulierung: Eine Untersuchung auf Bipartite-Gittern
  (Dezember 1992)
  
  
• Andreas Schouten:
  Diagrammatische Störungsrechnung für das Hubbard-Modell unter Verwendung von computeralgebraischen Methoden
  (Februar 1993)
  
  
• Mu-Sung Yang:
  Ab-initio Berechnungen der Moment-Volumen-Instabilitäten in Übergangsmetall-Verbindungen
  (März 1995)
  
  
• Markus Gruner:
  Simulationen von statistischen Modellen zur Beschreibung von Moment-Volumen-Instabilitäten
  (September 1995)
  
  
• Kai Kadau:
  Molekulardynamik-Simulationen der martensitischen Phasenumwandlung im Eisen-Nickel-Legierungssystem
  (September 1996)
  
  
• Michael Clossen:
  Molekulardynamik-Simulationen von Materialermüdungseffekten
  (September 1996)
  
  
• Stefan Grabowski:
  Spektrale Eigenschaften des Hubbard-Modells
  (November 1996)
  
  
• Rainer Spettmann:
  Ab initio Molekulardynamik-Simulationen von Wachstumsprozessen auf Halbleiteroberflächen
  (Januar 1998)
  
  
• Kathrin Nierholz:
  Untersuchungen des fest-flüssig-Übergangs von Nanopartikeln mittels Molekulardynamik-Simulationen
  (August 1999)
  
  
• Karl-Peter Nos:
  Untersuchungen hochdimensionaler Potentialflächen von Clustern
  (August 1999)
  
  
• Georg Rollmann:
  Ab initio Molekulardynamik-Simulationen von Nanopartikeln
  (März 2001)
  
  
• Magnus Kreth:
  Numerische Simulation von strukturellen Änderungen in Festkörpern und Nanopartikeln
  (Dezember 2002)
  
  
• Ralf Gehrke:
  Entwicklung einer Dichtefunktionalmethode unter Verwendung von Ortsraumverfahren zur Untersuchung von Clustern
  (30.9.2004)
  
  
• Stephan Buschmann:
  Strukturelle und magnetische Eigenschaften von dipolaren Nanoteilchen
  (1.10.2005)
  
  
• Antje Dannenberg:
  Ab initio Untersuchungen der Oberflächenenergien von Fe, Co, Mn und Pt und ihren Legierungen
  (23.09.2008)