Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. the case of forsterite Mg2SiO4

Journal of Computational Chemistry

Volumn 32, Issue 9, 2011, Pages 1775-1784

  De La Pierre, M ^a   Orlando, R ^b   Maschio, L ^a   Doll, K ^c,d   Ugliengo, P ^a   Dovesi, R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF EASTERN PIEDMONT   (Italy)

^c MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^d TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

ab initio; CRYSTAL code; density functional theory; dielectric properties; IR frequencies; olivine forsterite; reflectance spectrum; simulation; vibrational properties

Indexed keywords

AB INITIO; IR FREQUENCIES; REFLECTANCE SPECTRUM; SIMULATION; VIBRATIONAL PROPERTIES;

ATOMIC SPECTROSCOPY; CRYSTALLINE MATERIALS; DIELECTRIC PROPERTIES; OLIVINE; REFLECTION; SILICATE MINERALS; SILICON COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 79955467143     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21750     Document Type: Article

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