Theoretical Predictions of the Structural, Electronic and Optical Properties of HFB Monoboride from First Principle Calculations

The structural, electronic and optical properties of HfB monoboride have been investigated using first principles calculations within the framework of density functional theory and the Pseudopotential approximation. The calculated lattice parameters were in good agreement with the experimental and available theoretical data. The electronic and bonding properties of HfB monoboride are analyzed using band structure, DOS and Fermi surface. The d-states of Hf atoms play an essential role in differentiating the bonding behavior of this compound. Further the features of optical functions (reflectivity, absorption, refractive index, dielectric function, conductivity, loss function) are obtained for the first time and discussed. All these calculations have been carried out using CASTEP computer code.