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Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 114 (19), 195901 (2015)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab initio-based bulk and surface thermodynamics of InGaN alloys: Investigating the effects of strain and surface polarity. Physica Status Solidi B 252 (5), pp. 855 - 865 (2015)

Dutta, B.; Hickel, T.; Neugebauer, J.; Behler, C.; Fähler, S.; Behler, A.; Waske, A.; Teichert, N.; Schmalhorst, J.-M.; Hütten, A.: Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi (RRL) - Rapid Research Letters 9 (5), pp. 321 - 325 (2015)

Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale description of dislocation induced nano-hydrides. Acta Materialia 89, pp. 50 - 59 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Raabe, D.; Neugebauer, J.: Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation. Acta Materialia 85, pp. 53 - 66 (2015)

Todorova, M.; Neugebauer, J.: Connecting semiconductor defect chemistry with electrochemistry: Impact of the electrolyte on the formation and concentration of point defects in ZnO. Surface Science 631, pp. 190 - 195 (2015)

Todorova, M.; Neugebauer, J.: Identification of bulk oxide defects in an electrochemical environment. Faraday Discussions 180, pp. 97 - 112 (2015)

Lee, S.; Freysoldt, C.; Neugebauer, J.: Ordering phenomena and formation of nanostructures in In_xGa_1−xN layers coherently grown on GaN(0001). Physical Review B 90 (24), 245301 (2014)

von Appen, J.; Dronskowski, R.; Chakrabarty, A.; Hickel, T.; Spatschek, R. P.; Neugebauer, J.: Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe–Mn alloys: A first-principles study. Journal of Computational Chemistry 35 (31), pp. 2239 - 2244 (2014)

Albrecht, M.; Lymperakis, L.; Neugebauer, J.: Origin of the unusually strong luminescence of a-type screw dislocations in GaN. Physical Review B 90 (24), 241201 (2014)

Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Schulz, S.; Neugebauer, J.; O'Reilly, E. P.: A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures. Computational Materials Science 95, pp. 280 - 287 (2014)

Dutta, B.; Hickel, T.; Entel, P.; Neugebauer, J.: Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni–Mn–Ga Heusler alloys. Journal of Phase Equilibra and Diffusion 35 (6), pp. 695 - 700 (2014)

Holec, D.; Tasnádi, F.; Wagner, P.; Friák, M.; Neugebauer, J.; Mayrhofer, P. H.; Kečkéš, J.; Kečkéš, J.: Macroscopic elastic properties of textured ZrN–AlN polycrystalline aggregates. Physical Review B 90 (18), 184106 (2014)

Zhou, L.; Körmann, F.; Holec, D.; Bartosik, M.; Grabowski, B.; Neugebauer, J.; Mayrhofer, P. H.: Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 90 (18), 184102 (2014)

Körmann, F.; Grabowski, B.; Dutta, B.; Hickel, T.; Mauger, L.; Fultz, B. T.; Neugebauer, J.: Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 113 (16), 165503 (2014)

Cheng, S.-T.; Todorova, M.; Freysoldt, C.; Neugebauer, J.: Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions. Physical Review Letters 113 (13), 136102 (2014)

Millán, J. C.; Sandlöbes, S.; Al-Zubi, A.; Hickel, T.; Choi, P.-P.; Neugebauer, J.; Ponge, D.; Raabe, D.: Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels. Acta Materialia 76, pp. 94 - 105 (2014)

Palumbo, M.; Fries, S. G.; Corso, A. D.; Körmann, F.; Hickel, T.; Neugebauer, J.: Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter 26 (33), 335401 (2014)

Hickel, T.; Sandlöbes, S.; Marceau, R. K. W.; Dick, A.; Bleskov, I.; Neugebauer, J.; Raabe, D.: Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia 75, pp. 147 - 155 (2014)

Hickel, T.; Nazarov, R.; McEniry, E.; Leyson, G.; Grabowski, B.; Neugebauer, J.: Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM 66 (8), pp. 1399 - 1405 (2014)