First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)

The structural, elastic and electronic properties of indium phosphide in zinc-blende and rock-salt structure under various pressures are studied using the first principle calculation based on the density functional theory with modified Becke-Johnson potential. The pressure-induced structural phase transition from zinc blende to rock salt is observed at 9.3 GPa pressure with 16.4 % volume collapse, indicating that zinc-blende structure is more compressible as compared to rock-salt structure. The elastic constants and elastic parameters such as Zener anisotropic factor, Kleinmann parameter, Poisson's ratio, isotropic shear modulus, Young's modulus and Debye's temperature under different pressures are obtained and show a linear relation with pressure. The electronic band structures at different pressures are investigated using the total and partial density of states. The calculated results are found to be in good agreement with other theoretical and experimental results.