期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 248, 期 4, 页码 799-804出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046384
关键词
density functional theory; impurities; point defects
资金
- NSF [DMR05-20415]
- UCSB Solid State Lighting and Energy Center
- Army Research Office [W911-NF-09-1-0398]
- Teragrid
- CNSI Computing Facility under NSF [CHE-0321368]
We describe and compare defect calculations based on density functional theory within the local density approximation (LDA), the orbital-dependent LDA + U, and using hybrid functionals. Limitations of the LDA in describing defect formation energies and transition levels are discussed, followed by corrections based on the LDA + U, and the use of the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). The band-gap error in LDA leads to large uncertainties not only in defect transition levels but also in formation energies. LDA + U provides a partial correction to the band gap and, when combined with LDA, provides an accurate method for predicting transition levels. Formation energies obtained from the LDA + U/LDA approach depend on the ability of LDA + U to correctly describe the position of the band edges on an absolute energy scale. Although computationally demanding, HSE is demonstrated to be a reliable method for predicting structure and electronic properties of semiconductors, including transition levels and formation energies of defects. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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