期刊
PHYSICAL REVIEW LETTERS
卷 107, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.107.216803
关键词
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资金
- National Science Foundation [DMR10-1006184]
- U.S. Department of Energy [DE-AC02-05CH11231, DE-SC0001878]
- DOE
calculate the quasiparticle defect states and charge transition levels (CTLs) of oxygen vacancies in monoclinic hafnia using density functional theory (DFT) and the GW method. We introduce the criterion that the quality and reliability of CTLs may be evaluated by calculating the same CTL via two physical paths and show that it is necessary to include important electrostatic corrections previously neglected within the supercell DFT + GW approach. Contrary to previous reports, the oxygen vacancies in hafnia are large positive U centers, where U is the defect charging energy.
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