Thermodynamic, elastic, elastic anisotropy and minimum thermal conductivity of β-GaN under high temperature

Abstract

The thermodynamic, elastic, elastic anisotropy and minimum thermal conductivity of β-GaN are investigated at ambient pressure and high temperature by using first-principles calculations method with the ultrasoft psedopotential scheme. The elastic constants calculations reveal β-GaN is mechanically stability at ambient pressure and high temperature. The elastic modulus (Poisson's ratio, shear modulus and Young's modulus) decreases with increasing temperature. The calculations of anisotropy show that β-GaN has a larger elastic anisotropy in Poisson's ratio, shear modulus, Young's modulus and Zener anisotropy index. In addition, when the temperature increases from 0 to 1500K, the elastic anisotropy decreases for β-GaN. The quasi-harmonic Debye model is successfully applied to determine the thermodynamic properties at different pressures and temperatures. Using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature, Grüneisen parameter, the heat capacity, adiabatic bulk modulus, and the thermal expansion coefficients of β-GaN are predicted under high temperature and high pressure.