Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

Physics of the Earth and Planetary Interiors

Volumn 174, Issue 1-4, 2009, Pages 113-121

  Caracas, Razvan ^a,b   Banigan, Edward J ^c  

^a UNIVERSITÉ DE LYON   (France)

^b UNIVERSITÄT BAYREUTH   (Germany)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Ab initio; ABINIT; Calcium ferrite; Calcium titanate; Density functional perturbation theory; Density functional theory; Elasticity; Lattice dynamics; MgAl2O4; Post spinel; Raman; Spectroscopy; Spinel

Indexed keywords

AB INITIO; ABINIT; CALCIUM FERRITE; CALCIUM TITANATE; DENSITY FUNCTIONAL PERTURBATION THEORY; LATTICE DYNAMICS; MGAL2O4; POST-SPINEL; RAMAN; SPINEL;

CALCIUM; CALCIUM ALLOYS; CALCIUM COMPOUNDS; DYNAMICS; ELASTIC CONSTANTS; ELASTIC MODULI; ELASTICITY; FERRITE; INFRARED SPECTROSCOPY; LATTICE VIBRATIONS; PERTURBATION TECHNIQUES; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SOLIDS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

BULK MODULUS; ELASTICITY; HIGH PRESSURE; INFRARED SPECTROSCOPY; RAMAN SPECTROSCOPY; SHEAR MODULUS; SPINEL;

EID: 67349103445     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2009.01.001     Document Type: Article

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