Ferrari, A.; Sotskov, V.; Shapeev, A.; Körmann, F.: Modelling Surface Segregation in Compositionally Complex Alloys with Ab-Initio Accuracy. Condensed Matter: Materials Science (2022)

Gabel, S.; Merle, B.; Bitzek, E.; Göken, M.: A new method for microscale cyclic crack growth characterization from notched microcantilevers and application to single crystalline tungsten and a metallic glass. Journal of Materials Research 37, pp. 2061 - 2072 (2022)

Kavanagh, S. R.; Scanlon, D. O.; Walsh, A.; Freysoldt, C.: Impact of metastable defect structures on carrier recombination in solar cells. Faraday Discussions 239, pp. 339 - 356 (2022)

Kim, S.-H.; Yoo, S.-H.; Shin, S.; El-Zoka, A.; Kasian, O.; Lim, J.; Jeong, J.; Scheu, C.; Neugebauer, J.; Lee, H. et al.; Todorova, M.; Gault, B.: Controlled Doping of Electrocatalysts through Engineering Impurities. Advanced Materials, 2203030 (2022)

Novikov, I.; Grabowski, B.; Körmann, F.; Shapeev, A.: Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe. npj Computational Materials 8 (1), 13 (2022)

Schulz, T.; Yoo, S.-H.; Lymperakis, L.; Richter, C.; Zatterin, E.; Lachowski, A.; Hartmann, C.; Foronda, H. M.; Brandl, C.; Lugauer, H. J. et al.; Hoffmann, M. P.; Albrecht, M.: Step pinning and hillock formation in (Al,Ga)N films on native AlN substrates. Journal of Applied Physics 132 (22), 223102 (2022)

Stender, P.; Gault, B.; Schwarz, T. M.; Woods, E.; Kim, S.-H.; Ott, J.; Stephenson, L.; Schmitz , G.; Freysoldt, C.; Kästner, J. et al.; El-Zoka, A.: Status and Direction of Atom Probe Analysis of Frozen Liquids. Microscopy and Microanalysis, pp. 1 - 18 (2022)

Stricker, M.; Banko, L.; Sarazin, N.; Siemer, N.; Neugebauer, J.; Ludwig, A.: Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows. Condensed Matter: Materials Science (2022)

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)

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)