Electronic And Optical Properties Of Tib Compound Ab Initio Simulations

We have investigated the electronic and optical properties of TiB monoboride using the density functional theory within the generalized gradient approximation GGA for exchange and correlation. Ground state properties such as lattice constant cell volume and bulk modulus are calculated. The optimized lattice constant is in good agreement with the experimental and available theoretical results. The band structure and density of states DOS have been calculated along high symmetry directions in the first brillouin zone. The calculated band structure predicts that the TiB compound is metal. Further the features of optical properties such as reflectivity absorption refractive index dielectric function conductivity loss function are obtained and discussed. All these calculations have been carried out using CASTEP computer code. This is the first theoretical prediction of these properties.