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RSC Advances

Volumn 2, Issue 31, 2012, Pages 11687-11694

Prediction of structural, lattice dynamical, and mechanical properties of CaB 2

(3) Vajeeston, P a Ravindran, P a,b Fjellvag H a

a UNIVERSITY OF OSLO (Norway)

b CENTRAL UNIVERSITY OF TAMIL NADU (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CHEMICAL BONDINGS; DENSITY OF STATE; DYNAMICS SIMULATION; EQUILIBRIUM CONDITIONS; HEXAGONAL STRUCTURES; HIGH PRESSURE; MECHANICALLY STABLE; METALLIC BEHAVIOUR; ORTHORHOMBIC STRUCTURES; OVERLAP POPULATION ANALYSIS; SPACE GROUPS; STRUCTURAL PHASE STABILITY;

CHARGE TRANSFER; CHEMICAL BONDS; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; MECHANICAL PROPERTIES; PHASE STABILITY; SOLIDS;

DENSITY FUNCTIONAL THEORY;

EID: 84868355581 PISSN: None EISSN: 20462069 Source Type: Journal
DOI: 10.1039/c2ra21807k Document Type: Article

Times cited : (16)

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