Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 63: Computational Materials Modelling - Electronic Structure of Complex Materials
MM 63.4: Talk
Thursday, March 19, 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.