First-principles calculations on structure and elasticity of wurtzite-type indium nitride under pressure

Abstract

First-principles calculations of the crystal structures, and elastic properties of wurtzite-type indium nitride (w-InN) have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values (for crystal structures) are in very good agreement with experimental data as well as with some of the existing model calculations. The dependence of the elastic constants c ij , the aggregate elastic modulus ( B, G, E), and the elastic anisotropy on pressure have been investigated. Moreover, the variation of the Poisson ratio, Debye temperature, and the compressional and shear elastic wave velocities with pressure P up to 10 GPa at 0 K have been investigated for the first time.