Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+<i>U</i> Methods.

Kim, Won June; Han, Myung Hoon; Lebègue, Sébastien; Lee, Eok Kyun; Kim, Hyungjun

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods.

Kim, Won June; Han, Myung Hoon; Lebègue, Sébastien; Lee, Eok Kyun; Kim, Hyungjun.

Afiliação

Kim WJ; CNRS, LPCT, UMR 7019, Université de Lorraine, VandÅuvre-lès-Nancy, France.
Han MH; Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, South Korea.
Lebègue S; CNRS, LPCT, UMR 7019, Université de Lorraine, VandÅuvre-lès-Nancy, France.
Lee EK; Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, South Korea.
Kim H; Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, South Korea.

Front Chem ; 7: 47, 2019.

Article em En | MEDLINE | ID: mdl-30792978

Palavras-chave

band alignment; photocatalyst; self-consistent GGA+U; self-consistent hybrid functional; titania

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Front Chem Ano de publicação: 2019 Tipo de documento: Article País de afiliação: França

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