Density Functional Theory Investigations of the Mechanical Properties of Anatase: A Computer Simulation

Abstract

The lattice parameters (lattice constants a, c), elastic properties (elastic constants, bulk modulus, shear modulus) and optical parameter (dielectric function) are investigated from a theoretical perspective using computer simulation in the frame of density functional theory. The calculated lattice constants and elastic moduli are in agreement with the theoretical results. We found that anatase can retain its stability in the pressure interval 020Gpa. The anisotropy of this compound is found to increase with applied pressure. Moreover, the dielectric functions are also discussed. The plasma frequency and static dielectric constant of TiO2 are 16eV and 6.1, respectively. * Corresponding author: Dong CHEN