期刊
PHYSICAL REVIEW B
卷 81, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.153203
关键词
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资金
- Supercomputer Center of Northern Germany (HLRN) [hbc00001]
- Swedish National Supercomputer Center (NSC) [SNIC001-08-175]
- German-Hungarian Bilateral Research Fund [436 UNG 113/167/0-1]
- OTKA [67886]
- NKTH [NKFP_07_A2_ICMET_07]
- Hungarian Academy of Sciences
Defect levels are a problem for standard implementations of density-functional theory and the error also influences the energetics. We demonstrate that the HSE06 functional, which describes the electronic structure of all group-IV semiconductors well (including Ge), gives highly accurate charge transition levels, too, if the defect wave function is host related-independent of localization. The degree of fulfilling the generalized Koopmans' theorem shows the reliability of the results and the highest-occupied eigenvalue always seems to give the correct vertical ionization energy.
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