Electronic structure of bulk and (0 0 1) surface layers of pyrite FeS 2

Computational Materials Science

Volumn 30, Issue 3-4 SPEC. ISS., 2004, Pages 358-363

  Cai, Jun ^a   Philpott, Michael R ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Ab initio calculations; Electronic structure; FeS2 (0 0 1) surface

Indexed keywords

APPROXIMATION THEORY; ELECTRONIC STRUCTURE; OPTIMIZATION; PARAMETER ESTIMATION; PHOTOEMISSION; PROBABILITY DENSITY FUNCTION; SULFUR;

AB INITIO CALCULATIONS; ATOMIC COMPOSITE LAYERS; INTERLAYER SPACINGS; PYRAMIDAL CONFIGURATIONS;

PYRITES;

EID: 3142756514     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.02.026     Document Type: Conference Paper

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