Electronic and Vibrational Properties of LiBO2 Crystals

Abstract

On the basis of the density functional theory using the CRYSTAL code, electronic and vibrational properties of lithium metaborate in the monoclinic and tetragonal phases are studied. The band spectra, elastic moduli, long-wave vibrational frequencies at the point Г, dynamic charges, and acoustic velocities are calculated for both phases. The influence of structural features and short-range order in trigonal BO₃- and tetragonal BO₄- groups on the significant difference in physical properties in the low-temperature and high-temperature phases of LiBO₂ crystal is established.