Gubaev, K.; Ikeda, Y.; Tasnádi, F.; Neugebauer, J.; Shapeev, A.; Grabowski, B.; Körmann, F.: Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials. Physical Review Materials 5 (7), 073801 (2021)

Palanisamy, D.; Kovács, A.; Hegde, O.; Dunin-Borkowski, R. E.; Raabe, D.; Hickel, T.; Gault, B.: Influence of crystalline defects on magnetic nanodomains in a rare-earth-free magnetocrystalline anisotropic alloy. Physical Review Materials 5 (6), 064403 (2021)

Koprek, A.; Zabierowski, P.; Pawlowski, M.; Sharma, L.; Freysoldt, C.; Gault, B.; Würz, R.; Cojocaru-Mirédin, O.: Effect of Cd diffusion on the electrical properties of the Cu(In,Ga)Se₂ thin-film solar cell. Solar Energy Materials and Solar Cells 224, 110989 (2021)

Pei, Z.; Dutta, B.; Körmann, F.; Chen, M.: Hidden Effects of Negative Stacking Fault Energies in Complex Concentrated Alloys. Physical Review Letters 126 (25), 255502 (2021)

Körmann, F.; Kostiuchenko, T.; Shapeev, A.; Neugebauer, J.: B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 5 (5), 053803 (2021)

Ikeda, Y.; Körmann, F.: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study. Journal of Phase Equilibria 42, pp. 551 - 560 (2021)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 126 (16), 166802 (2021)

Yoo, S.-H.; Lymperakis, L.; Neugebauer, J.: Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 5 (4), 044605 (2021)

Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S. V.; Wilde, G. et al.; Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al₃Sc. Materials 14 (8), 1837 (2021)

Deißenbeck, F.; Freysoldt, C.; Todorova, M.; Neugebauer, J.; Wippermann, S. M.: Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 126 (13), 136803 (2021)

Lee, Y.-J.; Han, M.; Yoo, S.-H.; Soon, A.: Tunable Threshold Voltage of ZnTe-Based Ovonic Switching Devices via Isovalent Cation Exchange. ACS Applied Electronic Materials 3 (3), pp. 1107 - 1114 (2021)

Ta, N.; Bilal, M. U.; Häusler, I.; Saxena, A.; Lin, Y.-Y.; Schleifer, F.; Fleck, M.; Glatzel, U.; Skrotzki, B.; Kamachali, R. D.: Simulation of the θ’ precipitation process with interfacial anisotropy effects in Al–Cu alloys. Materials 14 (5), 1280 (2021)

Rao, Z.; Dutta, B.; Körmann, F.; Lu, W.; Zhou, X.; Liu, C.; Kwiatkowski da Silva, A.; Wiedwald, U.; Spasova, M.; Farle, M. et al.; Ponge, D.; Gault, B.; Neugebauer, J.; Raabe, D.; Li, Z.: Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition. Advanced Functional Materials 31 (7), 2007668 (2021)

Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)

Schneider, A.; Fu, C.-C.; Waseda, O.; Barreteau, C.; Hickel, T.: Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe–Mn alloys. Physical Review B 103 (2), 024421 (2021)

Mendive-Tapia, E.; dos Santos Dias, M.; Grytsiuk, S.; Staunton, J. B.; Blügel, S.; Lounis, S.: Short period magnetization texture of B20–MnGe explained by thermally fluctuating local moments. Physical Review B 103 (2), 024410 (2021)

Ferrari, A.; Körmann, F.: Design of compositionally complex catalysts: Role of surface segregation. Journal of Materials Research and Technology 14, pp. 1830 - 1836 (2021)

Hegde, O.; Kulitckii, V.; Schneider, A.; Soisson, F.; Hickel, T.; Neugebauer, J.; Wilde, G.; Divinski, S. V.; Fu, C.-C.: Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study. Physical Review B 104 (18), 184107 (2021)

Korte-Kerzel, S.; Hickel, T.; Huber, L.; Raabe, D.; Sandlöbes, S.; Todorova, M.; Neugebauer, J.: Defect phases–thermodynamics and impact on material properties. International Materials Reviews 66 (2021)

Lochner, F.; Eremin, I. M.; Hickel, T.; Neugebauer, J.: Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe. Physical Review B 103 (5), 054506 (2021)