LIMA, A. I. A.; http://lattes.cnpq.br/7320633587354565; LIMA, Allyson Irineu Araújo.
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.