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Volumn 56, Issue 12, 2010, Pages 485-489

First-principles LDA+U study of hydrogen impurities in anatase TiO 2

Author keywords

Anatase TiO2; First principles calculations; Hydrogen

Indexed keywords


EID: 77956297893     PISSN: 03744884     EISSN: None     Source Type: Journal    
DOI: 10.3938/jkps.56.485     Document Type: Article
Times cited : (14)

References (35)
  • 2
  • 23
    • 77956326297 scopus 로고    scopus 로고
    • Our calculated band-gap is indirectly 2.0 (3.15) eV by using the LDA (LDA+U, u'=7.0) approach, CBM at Γpoint, (0,0,0) and VBM at M-point, (1/2,1/2,0). However, we note that the eigenvalue difference of the Γ and the M points is small (more separated) 0.04 (0.16) eV.
    • Our calculated band-gap is indirectly 2.0 (3.15) eV by using the LDA (LDA+U, u'=7.0) approach, CBM at Γpoint, (0,0,0) and VBM at M-point, (1/2,1/2,0). However, we note that the eigenvalue difference of the Γ and the M points is small (more separated) 0.04 (0.16) eV.
  • 28
    • 77956328709 scopus 로고    scopus 로고
    • V. I. Anisimov, M. A. Korotin, I. A. Nekrasov and A. S. Mylnikova, arXiv:con-Mat/0503625 v1 (2005)
    • V. I. Anisimov, M. A. Korotin, I. A. Nekrasov and A. S. Mylnikova, arXiv:con-Mat/0503625 v1 (2005);


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.