Cálculos Ab Initio de Propriedades Eletrônicas e Ópticas do CaSnO3 e β – Cd (OH)2.

Abstract

The structural, electronic and optical properties of orthorhombic CaSnO3 and B-Cd (OH) 2 Hexagonal were determined by first-principle calculations developed in the reference Density Functional Theory (DFT) as coded in the CASTEP Software, using the local density approximation (LDA) and generalized gradient approximation (GGA). A good agreement between the calculated and the experimental network parameters was obtained. In addition, we found that Both materials are semiconductor. In this work we obtained the optimization of crystal structure, electronic band structure, state density, dielectric function and optical absorption of these materials for both approaches.