Structural, elastic, optical and thermodynamic properties of CdGeP2 from theoretical prediction

Abstract

We have studied the structural, elastic anisotropy, electronic properties and optical properties of CdGeP2 crystal by using first-principles method. The effect of pressure on the elastic constants of CdGeP2 was explored. The changes in the anisotropy of the CdGeP2 at different pressures were analyzed in detail by three-dimensional (3D) and 2D projections of bulk modulus and Young's modulus. The electronic properties, including the band structure, density of states, were investigated, and it turned out that CdGeP2 is a semiconductor. Furthermore, we analyze the dielectric function, refractive index, extinction coefficient, absorption coefficient, and electrical conductivity of CdGeP2 in detail. Finally, the influence laws of temperature and pressure on Debye temperature, heat capacity and Grüneisen parameter are obtained, respectively