Publications

Publications

Journal Article (365)

  1. 41.
    Journal Article
    Mozafari, E.; Alling, B.; Belov, M. P.; Abrikosov, I. A.: Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture. Physical Review B 97 (3), 035152 (2018)
  2. 42.
    Journal Article
    Lymperakis, L.; Schulz, T.; Freysoldt, C.; Anikeeva, M.; Chen, Z.; Zheng, X.; Shen, B.; Chèze, C.; Siekacz, M.; Wang, X. et al.; Albrecht, M. R.; Neugebauer, J.: Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 2 (1), 011601 (2018)
  3. 43.
    Journal Article
    Friák, M.; Slávik, A.; Miháliková, I.; Holec, D.; Všianská, M.; Šob, M.; Palm, M.; Neugebauer, J.: Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study. Materials 11 (9), 1732, pp. 1 - 10 (2018)
  4. 44.
    Journal Article
    Katnagallu, S.; Gault, B.; Grabowski, B.; Neugebauer, J.; Raabe, D.; Nematollahi, G. A.: Advanced data mining in field ion microscopy. Materials Characterization, pp. 1 - 12 (2018)
  5. 45.
    Journal Article
    Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 96 (22), 224202 (2017)
  6. 46.
    Journal Article
    Singh, S.; Dutta, B.; D'Souza, S. W.; Zavareh, M. G.; Zavareh, M. G.; Devi, P.; Gibbs, A. S.; Hickel, T.; Chadov, S.; Felser, C. et al.; Pandey, D.: Robust Bain distortion in the premartensite phase of a platinum-substituted Ni2MnGa magnetic shape memory alloy. Nature Communications 8 (1), 1006, pp. 1 - 10 (2017)
  7. 47.
    Journal Article
    Dutta, B.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni–Mn-based Heusler alloys. Physica Status Solidi B, 1700455 , pp. 1 - 7 (2017)
  8. 48.
    Journal Article
    Kerdsongpanya, S.; Hellman, O.; Sun, B.; Koh, Y. K.; Lu, J.; Van Nong, N.; Simak, S. I.; Alling, B.; Eklund, P.: Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 96 (19), 195417 (2017)
  9. 49.
    Journal Article
    Leineweber, A.; Hickel, T.; Azimi-Manavi, B.; Maisel, S.: Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 140, pp. 433 - 442 (2017)
  10. 50.
    Journal Article
    Yao, M.; Welsch, E. D.; Ponge, D.; Haghighat, S. M. H.; Sandlöbes, S.; Choi, P.-P.; Herbig, M.; Bleskov, I.; Hickel, T.; Lipinska-Chwalek, M. et al.; Shanthraj, P.; Scheu, C.; Zaefferer, S.; Gault, B.; Raabe, D.: Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia 140, pp. 258 - 273 (2017)
  11. 51.
    Journal Article
    Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), pp. 22680 - 22689 (2017)
  12. 52.
    Journal Article
    Zegkinoglou, I.; Zendegani, A.; Sinev, I.; Kunze, S.; Mistry, H.; Jeon, H. S.; Zhao, J.; Hu, M. Y.; Alp, E. E.; Piontek, S. et al.; Smialkowski, M.; Apfel, U.-P.; Körmann, F.; Neugebauer, J.; Hickel, T.; Roldan Cuenya, B.: Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), pp. 14360 - 14363 (2017)
  13. 53.
    Journal Article
    Zegkinoglou, I.; Zendegani, A.; Sinev, I.; Kunze, S.; Mistry, H.; Jeon, H. S.; Zhao, J.; Hu, M. Y.; Alp, E. E.; Piontek, S. et al.; Smialkowski, M.; Apfel, U.-P.; Körmann, F.; Neugebauer, J.; Hickel, T.; Roldan Cuenya, B.: Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), pp. 14360 - 14363 (2017)
  14. 54.
    Journal Article
    Gambino, D.; Sangiovanni, D. G.; Alling, B.; Abrikosov, I. A.: Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B 96 (10), 104306 (2017)
  15. 55.
    Journal Article
    Lochner, F.; Ahn, F.; Hickel, T.; Eremin, I.: Electronic properties, low-energy Hamiltonian, and superconducting instabilities in CaKFe4As4. Physical Review B 96 (9), 094521 (2017)
  16. 56.
    Journal Article
    Sandlöbes, S.; Friák, M.; Korte-Kerzel, S.; Pei, Z.; Neugebauer, J.; Raabe, D.: A rare-earth free magnesium alloy with improved intrinsic ductility. Scientific Reports 7, 10458 (2017)
  17. 57.
    Journal Article
    Li, Z.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Raabe, D.: Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia 136, pp. 262 - 270 (2017)
  18. 58.
    Journal Article
    Raabe, D.; Dehm, G.; Neugebauer, J.; Rohwerder, M.: 100 years public–private partnership in metallurgical and materials science research. Materials Today 20 (7), pp. 335 - 337 (2017)
  19. 59.
    Journal Article
    Maisel, S.; Ko, W.-S.; Zhang, J.; Grabowski, B.: Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys. Physical Review Materials 1 (3), 033610 (2017)
  20. 60.
    Journal Article
    Caron, L.; Dutta, B.; Devi, P.; Ghorbani-Zavareh, M.; Hickel, T.; Cabassi, R.; Bolzoni, F.; Fabbrici, S.; Albertini, F.; Felser, C. et al.; Singh, S.: Effect of Pt substitution on the magnetocrystalline anisotropy of Ni2MnGa: A competition between chemistry and elasticity. Physical Review B 96 (5), 054105, pp. 1 - 6 (2017)
 
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