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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-06-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.023313 |