$Self-consistent DFT+U+V study of oxygen vacancies in SrTiO_{3}$

Self-consistent DFT+U+V study of oxygen vacancies in SrTiO_{3}

Contradictory theoretical results for oxygen vacancies in SrTiO_{3} (STO) were often related to the peculiar properties of STO, which is a d^{0} transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional theory (DFT) within the extended Hubbard D...

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Bibliographic Details
Main Authors:	Chiara Ricca, Iurii Timrov, Matteo Cococcioni, Nicola Marzari, Ulrich Aschauer
Format:	Article
Language:	English
Published:	American Physical Society 2020-06-01
Series:	Physical Review Research
Online Access:	http://doi.org/10.1103/PhysRevResearch.2.023313

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