First-principles calculation on the electronic structure and optical properties of laB<sub>6</sub>
Abstract
The electronic structure and optical properties of laB<sub>6</sub> have been calculated using the first-principle density function theory molecular dynamics method. The results of band structure show that laB<sub>6</sub> is a conductor material at 313K. The density of state of laB<sub>6</sub> is mainly composed of La 5d, 6s and B 2p with the static dielectric function ε<sub>1</sub>(0) of 213.7, the reflectivity n(0) of 14.803, and the minimum absorption coefficient of 21585 cm<sup>?1</sup> in the visible range. Moreover, the complex dielectric functions, refractive index, reflection spectra, absorption spectra, optical conductivity and energy loss function of laB<sub>6</sub> are analyzed in terms of calculated band structure and density of state. The transmittance of laB<sub>6</sub> 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．
