A comparative density functional theory investigation of the mechanical and energetic properties of ZnS

Molecular Simulation

Volumn 37, Issue 4, 2011, Pages 321-333

  Feigl, C ^a,b   Russo, S P ^a   Barnard, A S ^b  

^a RMIT UNIVERSITY   (Australia)

^b CSIRO   (Australia)

Author keywords

density functional theory; properties; zinc sulphide

Indexed keywords

AB INITIO STUDY; BASIS SETS; COMPUTATIONAL EXPENSE; ENERGETIC PROPERTIES; ENERGY FUNCTIONALS; GRADIENT APPROXIMATION; LOCAL DENSITY; MESH DENSITY; PLANE WAVE; PROPERTIES; SOLID PHASIS; WURTZITES; ZINC BLENDE; ZINC SULPHIDE;

MATERIALS TESTING; MECHANICAL PROPERTIES; WAVE ENERGY CONVERSION; ZINC; ZINC SULFIDE;

DENSITY FUNCTIONAL THEORY;

EID: 79953293529     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.553227     Document Type: Article

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