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Volumn 406, Issue 4, 2011, Pages 1004-1012

First-principles calculations of structural, electronic, optical and elastic properties of magnesite MgCO3 and calcite CaCO3

(1) Brik, M G a

a UNIVERSITY OF TARTU (Estonia)

Author keywords

Computer simulations; Electronic band structure; Inorganic materials; Optical properties

Indexed keywords

AB INITIO CALCULATIONS; BAND GAPS; DENSITY OF STATE; ELASTIC PROPERTIES; ELECTRONIC BAND; ELECTRONIC BAND STRUCTURE; ELEVATED PRESSURE; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; INORGANIC MATERIALS; INTERIONIC DISTANCE; LATTICE PARAMETERS; LITERATURE DATA; NATURAL MINERALS; OPTICAL ABSORPTION SPECTRUM; PRESSURE RANGES;

ABSORPTION; CALCITE; CARBON DIOXIDE; CARBONATE MINERALS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALS; ELASTIC CONSTANTS; ELASTICITY; ENERGY GAP; HYDROSTATIC PRESSURE; LATTICE CONSTANTS; LIGHT ABSORPTION; MAGNESITE; MATERIALS PROPERTIES; PHASE STABILITY; REFRACTIVE INDEX;

STRUCTURAL PROPERTIES;

EID: 78751646515 PISSN: 09214526 EISSN: None Source Type: Journal
DOI: 10.1016/j.physb.2010.12.049 Document Type: Article

Times cited : (59)

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