Abstract
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).
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
