Investigation of Structural, Electronic, Optic and Elastic Properties of Perovskite Rbgecl3 Crystal: a First Principles Study

Abstract

Some physical properties of RbGeCl3 crystal are investigated with ABINIT computer program within the generalized gradient approximation (GGA) and the local density approximation (LDA), using density functional theory (DFT). We studied the geometry optimization, electronic band structure, electron density of states, optical properties such as the dielectric functions, reflectivity, refractive index, extinction coefficients, energy-loss functions for volume, the effective number of valence electrons per unit cell and elastic properties of RbGeCl3. The calculated electronic band structure shows that the RbGeCl3 has a direct band gap and this compound is a semiconducting material with a wide bandgap.