Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: Assessment from first-principles frozen-phonon calculations

Physics and Chemistry of Minerals

Volumn 34, Issue 9, 2007, Pages 621-625

  Balan, Etienne ^a,b   Lazzeri, Michele ^b   Delattre, Simon ^b   Méheut, Merlin ^b   Refson, Keith ^c   Winkler, Bjoern ^d  

^a CEREGE   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^d GOETHE UNIVERSITY   (Germany)

Author keywords

Ab initio; Anharmonicity; Infrared; OH bond; Raman

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; KAOLINITE; MOLECULAR VIBRATIONS; PHONONS;

FROZEN-PHONON APPROACH; GENERALIZED GRADIENT APPROXIMATION; LIZARDITE; PHYLLOSILICATES; VIBRATIONAL BAND;

SILICATE MINERALS;

EXPERIMENTAL MINERALOGY; GRADIENT ANALYSIS; HARMONIC ANALYSIS; HYDROUS MINERAL; INFRARED SPECTROSCOPY; KAOLINITE; LIZARDITE; PHYLLOSILICATE; RAMAN SPECTROSCOPY; VIBRATION;

EID: 35648987757     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-007-0176-4     Document Type: Article

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