Calculation and Analysis of the Lattice, Electronic Structures, and Dielectric Functions for Monoclinic ZrO2 under High Pressure

摘要

The pseudo-potential plane wave method and the generalized gradient approximation have been used to calculate the lattice, electronic structures (density of states, band structures, and Mulliken bond population), and dielectric functions of monoclinic ZrO2 under high pressure. Combining the lattice and electronic structures results, the dielectric function imaginary parts (epsilon(2)(omega)) have been analyzed with the optical transition theory. These results may be helpful for the dielectric spectrum measurements of monoclinic ZrO2 under high pressure.