First-principles calculation on the electronic structure and optical properties of laB<sub>6</sub>

Abstract

The electronic structure and optical properties of laB6 have been calculated using the first-principle density function theory molecular dynamics method. The results of band structure show that laB6 is a conductor material at 313K. The density of state of laB6 is mainly composed of La 5d, 6s and B 2p with the static dielectric function e1(0) of 213.7, the reflectivity n(0) of 14.803, and the minimum absorption coefficient of 21585 cm?1 in the visible range. Moreover, the complex dielectric functions, refractive index, reflection spectra, absorption spectra, optical conductivity and energy loss function of laB6 are analyzed in terms of calculated band structure and density of state. The transmittance of laB6 is high in the visible range, however, it is nearly equal to zero in the UV and NIR ranges. The results offer theoretical data for the application of the insulating material for use with windows．