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Volumn 248, Issue 5, 2011, Pages 1052-1060

Predicting polaronic defect states by means of generalized Koopmans density functional calculations

Author keywords

Defects; Density functional theory; Hybrid functionals; Polarons

Indexed keywords


EID: 78651265758     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201046274     Document Type: Article
Times cited : (76)

References (89)
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    • U.S. Patent No. 2,530,110 (filed June 2, 1944, awarded Nov. 14, 1950).
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    • 34250817103 scopus 로고
    • J. Chem. Phys. 98, 5648 (1993).
    • A. D. Becke, J. Chem. Phys. 98, 1372 (1993); J. Chem. Phys. 98, 5648 (1993).
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    • Becke, A.D.1
  • 72
    • 79955462536 scopus 로고    scopus 로고
    • hs=0.
    • hs=0.
  • 73
    • 79955402158 scopus 로고    scopus 로고
    • For the underlying DFA we used the gradient corrected exchange correlation potential of Ref. [11] and an on-site Coulomb interaction [53] for Zn-d with U=6eV, see Ref. [49]. The conduction band edge was shifted to reflect the experimental band gap.
    • For the underlying DFA we used the gradient corrected exchange correlation potential of Ref. [11] and an on-site Coulomb interaction [53] for Zn-d with U=6eV, see Ref. [49]. The conduction band edge was shifted to reflect the experimental band gap.
  • 79
    • 79955461492 scopus 로고    scopus 로고
    • The fact that the C3v point group symmetry of the wurtzite lattice sites is already lower than the Td symmetry plays practically no role for the present discussion. Analogous effects are observed also in the zincblende modification of ZnO [20].
    • The fact that the C3v point group symmetry of the wurtzite lattice sites is already lower than the Td symmetry plays practically no role for the present discussion. Analogous effects are observed also in the zincblende modification of ZnO [20].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.