Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: An ab initio study

Journal of Physics Condensed Matter

Volumn 17, Issue 3, 2005, Pages 535-548

  Mérawa, Mohammadou ^a   Noël, Yves ^b   Civalleri, Bartolomeo ^c   Brown, Ross ^a   Dovesi, Roberto ^c  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^b SORBONNE UNIVERSITÉ   (France)

^c UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CRYSTAL LATTICES; ELASTIC MODULI; HAMILTONIANS; INFRARED RADIATION; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; ULTRASONIC WAVES;

ATOMIC ORBITALS (AO); BARIUM FLUOROCHLORIDE (BAFCL); STRUCTURAL RELAXATION; VIBRATIONAL FREQUENCIES;

BARIUM COMPOUNDS;

EID: 13144293104     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/17/3/012     Document Type: Article

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