Investigation of Structural, Electronic, Optic and Elastic Properties of Perovskite RbGeCl3 Crystal: A First Principles Study

Authors : Fatma ERDINC, Emel KILIT DOGAN, Harun AKKUS

Pages : 1008-1019

Doi:10.35378/gujs.448378

View : 21 | Download : 7

Publication Date : 2019-09-01

Article Type : Research Paper

Abstract :Some physical properties of RbGeCl3 crystal are investigated with ABINIT computer program within the generalized gradient approximation insert ignore into journalissuearticles values(GGA); and the local density approximation insert ignore into journalissuearticles values(LDA);, using density functional theory insert ignore into journalissuearticles values(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.
Keywords : Density Functional Theory, RbGeCl3, Electronic properties