Realizing the semiconducting state of delafossite AgFeO2 by GGA + U calculations

Journal of Alloys and Compounds

Volumn 449, Issue 1-2, 2008, Pages 366-370

  Ong, Khuong P ^a   Bai, Kewu ^a   Wu, Ping ^a  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

Computer simulation; Electronic band structure; Oxide materials; Semiconductors

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ENERGY GAP; IRON; PARAMETER ESTIMATION; SEMICONDUCTOR MATERIALS; SILVER;

ELECTRONIC BAND STRUCTURE; ENERGY BAND GAP; GENERALIZED GRADIENT APPROXIMATION (GGA); HUBBARD BAND; SEMICONDUCTING STATE;

OXIDES;

EID: 36348972877     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2006.01.141     Document Type: Article

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