Optical phonon modes in BaWO4 crystal

Document Type : Full length research Paper

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. 

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References

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History

  • Receive Date: 28 September 2015
  • Revise Date: 13 December 2015
  • Accept Date: 19 June 2016

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