A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide

Journal of Chemical Physics

Volumn 135, Issue 23, 2011, Pages

  Ainsworth, Richard I ^a   Tommaso, Devis Di ^a   De Leeuw, Nora H ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ATOMIC CHARGE; CHEMICAL BONDINGS; COVALENT CHARACTER; DENSITY OF STATE; ELECTRONIC BAND STRUCTURE; GENERALIZED GRADIENT APPROXIMATIONS; MECHANICAL AND ELECTRONIC PROPERTIES; ORTHORHOMBIC PHASIS; PHOSPHORUS PENTOXIDE; PLANE WAVE; POLYCRYSTALLINE AGGREGATES; POLYNOMIAL FIT; QUANTUM-MECHANICAL CALCULATION; SECOND ORDERS; STRUCTURAL FEATURE; ULTRASOFT PSEUDOPOTENTIALS;

CHEMICAL ANALYSIS; CHEMICAL BONDS; DISPERSION (WAVES); ELECTRONIC PROPERTIES; MECHANICAL PROPERTIES; PHOSPHORUS; QUANTUM THEORY; SINGLE CRYSTALS;

DENSITY FUNCTIONAL THEORY;

ION; PHOSPHORUS DERIVATIVE; PHOSPHORUS PENTOXIDE; SILICON DIOXIDE;

ALGORITHM; ANISOTROPY; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLIZATION; ELASTICITY; ELECTRON; MECHANICS; QUANTUM THEORY; THERMODYNAMICS; X RAY DIFFRACTION;

ALGORITHMS; ANISOTROPY; CRYSTALLIZATION; ELASTICITY; ELECTRONS; IONS; MECHANICAL PHENOMENA; MODELS, MOLECULAR; PHOSPHORUS COMPOUNDS; QUANTUM THEORY; SILICON DIOXIDE; THERMODYNAMICS; X-RAY DIFFRACTION;

EID: 84555190720     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3666017     Document Type: Article

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