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MM: Fachverband Metall- und Materialphysik

MM 63: Computational Materials Modelling - Electronic Structure of Complex Materials

MM 63.4: Vortrag

Donnerstag, 19. März 2020, 18:15–18:30, IFW A

computational screening for anderson insulators — •yazhi xu¹, xudong wang², riccardo mazzarello¹, and wei zhang² — ¹RWTH Aachen University, Aachen, Germany — ²Xi'an Jiaotong University, Xi'an, China

Anderson insulators are characterized by charge localization induced by crystal disorder. Recently, it was shown that the compound Ge1Sb2Te4 can crystallize into a metastable rocksalt-like structure that exhibits an Anderson insulating phase stemming from vacancy disorder. Furthermore, an insulator-metal transition can be triggered in these compounds by thermal annealing, which leads to vacancy ordering. Here, we perform a systematic computational screening for Anderson insulators in IV1V2VI4 compounds based on density functional theory. We consider the rocksalt-like phase and carry out geometry optimization and bonding analysis to determine their stability. For the stable models, we determine the localization of the electronic states relevant to transport.