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Volumn 13, Issue 40, 2011, Pages 18194-18199

Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis

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EID: 80053486169     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c1cp21418g     Document Type: Article
Times cited : (50)

References (42)
  • 39
    • 0003516749 scopus 로고    scopus 로고
    • Oxford University Press, New York, 4th edn
    • P. W. Atkins, Physical Chemistry, Oxford University Press, New York, 4th edn, 2004
    • (2004) Physical Chemistry
    • Atkins, P.W.1
  • 42
    • 33745753520 scopus 로고    scopus 로고
    • In the VASP calculations, the PAW potentials used, as detailed in section 2, are all-electron potentials, with a frozen core. Thus, it is possible to do a Bader analysis, through using the LAECHG flag in VASP, which includes core charge density in the VASP CHGCAR file and we have then used the Bader code from Henkleman's group to perform the Bader analysis. A description is given at the following URL
    • G. Henkelman A. Arnaldsson H. Jónsson Comput. Mater. Sci. 2006 36 354
    • (2006) Comput. Mater. Sci. , vol.36 , pp. 354
    • Henkelman, G.1    Arnaldsson, A.2    Jónsson, H.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.