GW studies of core-valence correlation effects on quasi-particle electronic structures: GaAs and CdTe
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- Title
- GW studies of core-valence correlation effects on quasi-particle electronic structures: GaAs and CdTe
- Authors
- Choi, HC; Kwon, SK; Min, BI; Aryasetiawan, F
- Date Issued
- 2008-08
- Publisher
- KOREAN PHYSICAL SOC
- Abstract
- By employing the linearized muffin-tin orbital (LMTO) GW approach, core-valence correlation effects on the quasi-particle electronic structures are investigated for GaAs and CdTe possessing semi-core d-electrons. The contributions from these d-electrons to the dielectric function and the energy band gal.) are examined, and the quasi-particle energies of semi-core levels are determined. The semi-core correlation effects are found to be non-negligible in determining the energy band gap: the magnitudes of correlation effects on the band gap amount to 0.1 and 0.2 eV for GaAs and CdTe, respectively, suggesting that the correlation effects of semi-core d-electrons should be taken into account properly in the GW calculation. Further, the quasi-particle energy positions of semi-core d-levels obtained by treating those electrons as valence band are in excellent agreement with experiments.
- Keywords
- GW; semiconductor; semi-core correlation; ENERGY-BANDS; SELF-ENERGY; SEMICONDUCTORS; POLARIZATION; APPROXIMATION; SILICON; METALS; STATES; ZNSE; GAS
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/22570
- DOI
- 10.3938/jkps.53.967
- ISSN
- 0374-4884
- Article Type
- Article
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, vol. 53, no. 2, page. 967 - 972, 2008-08
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