Starikov, S.; Smirnova, D.; Pradhan, T.; Gordeev, I.; Drautz, R.; Mrovec, M.: Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe–Cr–H ternary system. Physical Review Materials 6 (4), 043604 (2022)

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)

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)

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)

Alam, M.; Lymperakis, L.; Neugebauer, J.: Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials 4 (8), 083604 (2020)

Schulz, T.; Lymperakis, L.; Anikeeva, M.; Siekacz, M.; Wolny, P.; Markurt, T.; Albrecht, M. R.: Influence of strain on the indium incorporation in (0001) GaN. Physical Review Materials 4 (7), 073404 (2020)

Anikeeva, M.; Albrecht, M. R.; Mahler, F.; Tomm, J. W.; Lymperakis, L.; Chèze, C.; Calarco, R.; Neugebauer, J.; Schulz, T.: Role of hole confinement in the recombination properties of InGaN quantum structures. Scientific Reports 9 (1), 9047 (2019)

Dagher, R.; Lymperakis, L.; Delaye, V.; Largeau, L.; Michon, A.; Brault, J.; Vénnègues, P.: Al_5+αSi_5+δN₁₂, a new Nitride compound. Scientific Reports 9 (1), 15907 (2019)

Liebscher, C.; Stoffers, A.; Alam, M.; Lymperakis, L.; Cojocaru-Mirédin, O.; Gault, B.; Neugebauer, J.; Dehm, G.; Scheu, C.; Raabe, D.: Strain-Induced Asymmetric Line Segregation at Faceted Si Grain Boundaries. Physical Review Letters 121 (015702), 015702, pp. 1 - 5 (2018)

Lymperakis, L.: Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances 8 (6), 065301 (2018)

Korbmacher, D.; von Pezold, J.; Brinckmann, S.; Neugebauer, J.; Hüter, C.; Spatschek, R. P.: Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals 8 (4), 280 (2018)

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)

Lymperakis, L.; Neugebauer, J.; Himmerlich, M.; Krischok, S.; Rink, M.; Kröger, J.; Polyakov, V. M.: Adsorption and desorption of hydrogen at nonpolar GaN(1(1)over-bar00) surfaces: Kinetics and impact on surface vibrational and electronic properties. Physical Review B 95 (19), 195314 (2017)

Zuniga-Perez, J.; Consonni, V.; Lymperakis, L.; Kong, X.; Trampert, A.; Fernandez-Garrido, S.; Brandt, O.; Renevier, H.; Keller, S.; Hestroffer, K. et al.; Wagner, M. R.; Reparaz, J. S.; Akyol, F.; Rajan, S.; Rennesson, S.; Palacios, T.; Feuillet, G.: Polarity in GaN and ZnO: Theory, measurement, growth, and devices. Applied Physics Reviews 3 (4), 041303 (2016)

Kruse, J. E.; Lymperakis, L.; Eftychis, S.; Adikimenakis, A.; Doundoulakis, G.; Tsagaraki, K.; Androulidaki, M.; Olziersky, A.; Dimitrakis, P.; Ioannou-Sougleridis, V. et al.; Normand, P.; Koukoula, T.; Kehagias, T.; Komninou, P.; Konstantinidis, G.; Georgakilas, A.: Selective-area growth of GaN nanowires on SiO₂-masked Si (111) substrates by molecular beam epitaxy. Journal of Applied Physics 119 (22), 224305 (2016)

Race, C. P.; Hadian, R.; von Pezold, J.; Grabowski, B.; Neugebauer, J.: Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B 92 (17), 174115 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses. Acta Materialia 98, 12303, pp. 367 - 376 (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)

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)