Investigation of mode assignment on YVO4 crystal in high temperature region by polarized Raman spectroscopy and first principles calculations

Jun Suda

doi:10.1016/j.saa.2017.11.035

Investigation of mode assignment on YVO₄ crystal in high temperature region by polarized Raman spectroscopy and first principles calculations

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Mar 5:192:333-335. doi: 10.1016/j.saa.2017.11.035. Epub 2017 Nov 16.

Author

Jun Suda¹

Affiliation

¹ Department of Electrical and Electronic Engineering, School of Engineering, Chukyo University, 101-2 Yagoto Honmachi, Showa-ku, Nagoya-shi 466-8666, Japan. Electronic address: suda@sist.chukyo-u.ac.jp.

PMID: 29174668
DOI: 10.1016/j.saa.2017.11.035

Abstract

Polarized Raman spectra for 11 modes in the YVO₄ crystal were measured in the temperature range from room temperature to 473K, and the mode assignment on Raman modes was analyzed using the first-principles calculations. We found that the calculated frequency values are in good agreement with the experimental ones. The large difference of the temperature line broadening between two peaks (380cm^-1 and 891cm^-1) of A_1g mode has been reported and it is thought to be due to band gap effect in PDOS.

Keywords: Band gap effect; First-principles calculations; Linewidth; PDOS.