Electronic structure and dielectric properties of cubic zirconia

The electronic structure and dielectric properties of cubic zirconia (ZrO2) are investigated by the linear muffin-tin orbital method. The band structure and density of states of ZrO2 are calculated by the local density approximation and GW approximation. The band gap calculated by the GW approximation is 5.3 eV, which is close to the measured value. The dielectric function and the electron energy loss spectrum (EELS) of ZrO2 are also calculated and compared with experimental results. The dielectric function is analyzed and assigned in detail by decomposing the spectrum into individual peaks. The possibility of further improvement of the EELS is also discussed using the band structure of ZrO2 determined by the GW approximation.