First-principles study of structural, elastic, electronic, and optical properties of γ-TeO_2

摘要

Structural parameters, elastic, electronic, chemical bonding and optical properties of γ-TeO_2 are investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattices are in reasonable agreement with the experimental results. We have obtained the bulk, shear and Young's modulus, Poisson coefficient for γ-TeO_2. Electronic and chemical bonding properties have been studied throughout the calculation of band structure, density of states and charge densities. Moreover the complex dielectric function, refractive index, extinction coefficient, absorption efficient, reflectivity, loss function and complex conductivity function are calculated, which show a significant optical anisotropy in the components of polarization directions (1 0 0), (0 1 0) and (0 0 1).