Publications

Publications

Journal Article (137)

  1. 81.
    Journal Article
    Nazarov, R.; Hickel, T.; Neugebauer, J.: Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies. Physical Review B 89 (14), 144108 (2014)
  2. 82.
    Journal Article
    Freysoldt, C.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Kresse, G.; Janotti, A.; Van de Walle, C. G.: First-principles calculations for point defects in solids. Reviews of Modern Physics 86 (1), 253 (2014)
  3. 83.
    Journal Article
    Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 4 (1), 011018 (2014)
  4. 84.
    Journal Article
    Körmann, F.; Breidi, A. A. H.; Dudarev, S. L.; Dupin, N.; Ghosh, G.; Hickel, T.; Korzhavyi, P.; Muñoz, J. A.; Ohnuma, I.: Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B 251 (1), pp. 53 - 80 (2014)
  5. 85.
    Journal Article
    Rogal, J.; Divinski, S. V.; Finnis, M. W.; Glensk, A.; Neugebauer, J.; Perepezko, J. H.; Schuwalow, S.; Sluiter, M. H. F.; Sundman, B. O.: Perspectives on point defect thermodynamics. Physica Status Solidi B 251 (1), pp. 97 - 129 (2014)
  6. 86.
    Journal Article
    Barthel, S.; Schuh, K.; Marquardt, O.; Hickel, T.; Neugebauer, J.; Jahnke, F.; Czycholl, G.: Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots. European Physical Journal B 86 (11), 449 (2013)
  7. 87.
    Journal Article
    Körmann, F.; Grabowski, B.; Söderlind, P. A.; Palumbo, M.; Fries, S. G.; Hickel, T.; Neugebauer, J.: Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 25 (42), 425401 (2013)
  8. 88.
    Journal Article
    Zhu, L.-F.; Friák, M.; Lymperakis, L.; Titrian, H.; Aydin, U.; Janus, A. M.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S. D.; Hemzalová, P. et al.; Raabe, D.; Neugebauer, J.: Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. Journal of the Mechanical Behavior of Biomedical Materials 20, pp. 296 - 304 (2013)
  9. 89.
    Journal Article
    Titrian, H.; Aydin, U.; Friák, M.; Ma, D.; Raabe, D.; Neugebauer, J.: Self-consistent scale-bridging approach to compute the elasticity of multi-phase polycrystalline materials. Materials Research Society Symposia Proceedings 1524, pp. 17 - 23 (2013)
  10. 90.
    Journal Article
    Behler, A.; Teichert, N.; Dutta, B.; Waske, A.; Hickel, T.; Auge, A.; Hütten, A.; Eckert, J.: Thickness dependent exchange bias in martensitic epitaxial Ni–Mn–Sn thin films. AIP Advances 3 (12), 122112 (2013)
  11. 91.
    Journal Article
    Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells. Applied Physics Letters 103 (7), pp. 073115-1 - 073115-4 (2013)
  12. 92.
    Journal Article
    Neugebauer, J.; Hickel, T.: Density functional theory in materials science. Wiley Interdisciplinary Reviews-Computational Molecular Science 3 (5), pp. 438 - 448 (2013)
  13. 93.
    Journal Article
    Steinmetz, D.; Jäpel, T.; Wietbrock, B.; Eisenlohr, P.; Gutiérrez-Urrutia, I.; Saeed-Akbari, A.; Hickel, T.; Roters, F.; Raabe, D.: Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments. Acta Materialia 61 (2), pp. 494 - 510 (2013)
  14. 94.
    Journal Article
    Ouyang, Y.; Tong, X.; Li, C.; Chen, H.; Tao, X.; Hickel, T.; Du, Y.: Thermodynamic and physical properties of FeAl and Fe3Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 407 (23), pp. 4350 - 4536 (2012)
  15. 95.
    Journal Article
    Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Dutta, B.; Grabowski, B.; Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 14 (8), pp. 547 - 561 (2012)
  16. 96.
    Journal Article
    Marquardt, O.; Schulz, S.; Freysoldt, C.; Boeck, S.; Hickel, T.; O’Reilly, E. P.; Neugebauer, J.: A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 44 (3-5), pp. 183 - 188 (2012)
  17. 97.
    Journal Article
    Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 85 (15), pp. 155144-1 - 155144-10 (2012)
  18. 98.
    Journal Article
    Nazarov, R.; Hickel, T.; Neugebauer, J.: Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 85 (14), 144118 (2012)
  19. 99.
    Journal Article
    Schick, M.; Hallstedt, B.; Glensk, A.; Grabowski, B.; Hickel, T.; Hampl, M.; Gröbner, J.; Neugebauer, J.; Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 37, pp. 77 - 86 (2012)
  20. 100.
    Journal Article
    Söderlind, P.; Grabowski, B.; Yang, L.; Landa, A.; Björkman, T.; Souvatzis, P.; Eriksson, O.: High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 85, pp. 060301-1 - 060301-4 (2012)
 
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