Density-functional theory studies of pyrite FeS2 (1 1 1) and (2 1 0) surfaces

Surface Science

Volumn 520, Issue 1-2, 2002, Pages 111-119

  Hung, Andrew ^a   Muscat, Joseph ^b   Yarovsky, Irene ^a   Russo, Salvy P ^a  

^a RMIT UNIVERSITY   (Australia)

^b DARESBURY LABORATORY   (United Kingdom)

Author keywords

Density functional calculations; Low index single crystal surfaces; Sulphides; Surface energy; Surface structure, morphology, roughness, and topography

Indexed keywords

CHARGE TRANSFER; COMPUTATIONAL METHODS; DIAMAGNETISM; ELECTROSTATICS; FERMI LEVEL; INTERFACIAL ENERGY; PARAMAGNETISM; PROBABILITY DENSITY FUNCTION; PYRITES; RELAXATION PROCESSES;

SURFACE RELAXATION;

SURFACE MEASUREMENT;

EID: 0037145767     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(02)02294-X     Document Type: Article

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