Lattice dynamical, dielectric, and thermodynamic properties of β-Ga2O3 from first principles

Abstract

Lattice dynamical, dielectric, and thermodynamic properties of β-Ga2O3 are investigated by first principles. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves along high symmetry lines in the Brillouin zone and the phonon density of states are also calculated. The electronic and static dielectric tensors are calculated. The calculated static dielectric constants are much larger than the electronic constants, showing the rather strong ionic contributions to static dielectric constants. These calculated results are in a good agreement with available experimental values. The thermodynamic functions are calculated by using the phonon density of states.