Paper Information

Journal:   JOURNAL OF RESEARCH ON MANY BODY SYSTEMS   SUMMER 2016 , Volume 6 , Number 11; Page(s) 49 To 55.
 
Paper: 

OPTICAL PHONON MODES IN BAWO4 CRYSTAL

 
 
Author(s):  NAJAFVANDZADE NARGES, VALI RASHID
 
* 
 
Abstract: 

The Born effective charges, zone center phonon modes and infrared reflectivity spectra at normal incidence on the [100] and [001] surface of BaWO4 were calculated, using density functional perturbation theory. The calculated born effective charges display large deviations from nominal ionic charges, reflecting the mixed ionic-covalent nature of the chemical bonding. The phonon modes were identified in terms of symmetry species, using group theory and character table of C4h point group. The calculated phonon frequencies were in good agreement with the reported experimental values. The obtained results predict the frequency of a Raman active Bg mode that has not been earlier observed experimentally.

 
Keyword(s): DENSITY FUNCTIONAL PERTURBATION THEORY, PHONON FREQUENCIES, BARIUM TUNGSTATE
 
References: 
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