Phonon, Infrared and Raman Spectra of LiGa5O8 from Density Functional Perturbation Theory

TL;DR

This study uses density functional perturbation theory to analyze the phonon, infrared, and Raman spectra of LiGa5O8, providing insights into its vibrational properties and stability relevant for its semiconductor applications.

Contribution

First-principles phonon analysis of LiGa5O8 revealing its vibrational stability and detailed spectra, aiding understanding of its fundamental properties.

Findings

Phonon band structures show no unstable modes.

Infrared and Raman spectra with polarization dependence are characterized.

Phonon density of states is presented for disordered spectra analysis.

Abstract

LiGa$_5$O$_8$ with a cubic spinel type structure was recently reported to be a ultra-wide-band-gap semiconductor with unintentional p-type conduction. While the origin of p-type doping is still unclear, the fundamental properties of this material are of interest. Here we present a first-principles study of the phonons using density functional perturbation theory. The phonon band structures show no unstable modes verifying the stability of the structure. We focus mainly on the phonons at the Brillouin zone center for which a full symmetry analysis is presented. We present the dielectric function contributions from the infrared active modes as well as the Raman spectra and their polarization dependence. The phonon density of states integrated over the Brillouin zone is also presented as this may related to disordered Raman spectra.