ELECTRONIC AND OPTICAL PROPERTIES OF PERFECT MgO AND MgO WITH F CENTER UNDER HIGH PRESSURE
A first-principle method is used to investigate the electronic structure and optical properties of MgO and MgO containing an oxygen vacancy. In the presence of the oxygen vacancy, a new electronic state appears in the band gap, which leads to additional peaks in the optical spectra. Furthermore, under applied pressure, the band gaps become larger, and the curves of optical properties including the dielectric function epsilon(omega) and absorption coefficient alpha(omega) shift towards higher energy. The knowledge of MgO and MgO with F center under high pressure may provide insight into their practical applications.
electronic and optical properties oxygen vacancy high pressure property first-principles simulation