Publications

Rijal, B.; Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Charged vacancy defects in monolayer phosphorene. Physical Review Materials 5 (12), 124004 (2021)

Alam, M.; Lymperakis, L.; Groh, S.; Neugebauer, J.: MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations. Modelling and Simulation in Materials Science and Engineering 30 (1), 015002 (2021)

Ikeda, Y.; Gubaev, K.; Neugebauer, J.; Grabowski, B.; Körmann, F.: Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 7 (1), 34 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 203, 114036 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Corrigendum to Revealing atomic-scale vacancy-solute interaction in nickel (Scripta Materialia (2021) 203, (114036) (S135964622100316X), (10.1016/j.scriptamat.2021.114036)). Scripta Materialia 205, 114213 (2021)

Wang, N.; Freysoldt, C.; Zhang, S.; Liebscher, C.; Neugebauer, J.: Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 27 (6), pp. 1454 - 1464 (2021)

Yoo, S.-H.; Todorova, M.; Wickramaratne, D.; Weston, L.; Van de Walle, C. G.; Neugebauer, J.: Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 7 (1), 58 (2021)

Andrianov, A, A. V.; Mendive-Tapia, E.; Beskrovnyi I, A.; Staunton, J. B.: Collapse of a region of the magnetic phase diagram of elemental terbium under a strain-induced Lifshitz transition. Physical Review B 104 (17), 174435 (2021)

Wang, C.; Wang, Z.; Zhao, D.; Ren, J.; Liu, S.; Tang, H.; Xu, P.; Gao, F.; Yue, X.; Yang, H. et al.; Niu, C.; Chu, W.; Wang, D.; Liu, X.; Wang, Z.; Wu, Y.; Zhang, Y.: Core-Shell Co₂VO₄/Carbon Composite Anode for Highly Stable and Fast-Charging Sodium-Ion Batteries. ACS Applied Materials & Interfaces 13 (46), pp. 55020 - 55028 (2021)

Yang, D.-C.; Jo, Y.-H.; Ikeda, Y.; Körmann, F.; Sohn, S. S.: Effects of cryogenic temperature on tensile and impact properties in a medium-entropy VCoNi alloy. Journal of Materials Science & Technology 90, pp. 159 - 167 (2021)

Koller, C. M.; Lymperakis, L.; Pogany, D.; Pobegen, G.; Ostermaier, C.: Mechanism leading to semi-insulating property of carbon-doped GaN: Analysis of donor acceptor ratio and method for its determination. Journal of Applied Physics 130 (18), 185702 (2021)

Vasileiadis, I. G.; Lymperakis, L.; Adikimenakis, A.; Gkotinakos, A.; Devulapalli, V.; Liebscher, C.; Androulidaki, M.; Hübner, R.; Karakostas, T.; Georgakilas, A. I. et al.; Komninou, P.; Dimakis, E.; Dimitrakopulos, G. P.: Substitutional synthesis of sub-nanometer InGaN/GaN quantum wells with high indium content. Scientific Reports 11 (1), 20606 (2021)

Boldrin, D.; Mendive-Tapia, E.; Zemen, J.; Staunton, J. B.; Gomes, A. M.; Ghivelder, L.; Halpin, J.; Gibbs, A. S.; Aznar, A.; Tamarit, J.-L. et al.; Lloveras, P.; Moya, X.; Cohen, L. F.: Barocaloric properties of quaternary Mn₃(Zn,In)N for room-temperature refrigeration applications. Physical Review B 104 (13), 134101 (2021)

Oh, H. S.; Odbadrakh, K.; Ikeda, Y.; Mu, S.; Körmann, F.; Sun, C.-J.; Ahn, H. S.; Yoon, K. N.; Ma, D.; Tasan, C. C. et al.; Egami, T.; Park, E. S.: Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects. Acta Materialia 216, 117135 (2021)

Jang, T. J.; Choi, W. S.; Kim, D. W.; Choi, G.; Jun, H.; Ferrari, A.; Körmann, F.; Choi, P.-P.; Sohn, S. S.: Shear band-driven precipitate dispersion for ultrastrong ductile medium-entropy alloys. Nature Communications 12 (1), 4703 (2021)

Gault, B.; Chiaramonti, A. N.; Cojocaru-Mirédin, O.; Stender, P.; Dubosq, R.; Freysoldt, C.; Makineni, S. K.; Li, T.; Moody, M. P.; Cairney, J. M.: Atom probe tomography. Nature reviews: Methods primers 1, 51 (2021)

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)