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Self-consistent DFT

Ricca, C; Timrov, I; Cococcioni, M; Marzari, N; Aschauer, U

PHYSICAL REVIEW RESEARCH, 2020; 2 (2):

Abstract

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transitio......

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