Energy band structure and X-ray spectra of phenakite Be2SiO4

Abstract

The electronic structure of crystalline phenakite Be2SiO4 is investigated using x-ray emission spectroscopy (XES) (Be K α XES, Si L 2, 3 XES, O K α XES) and x-ray absorption spectroscopy (XAS) (Be 1s XAS, Si 2p XAS, O 1s XAS). The energy band structure is calculated by the ab initio full-potential linearized augmented-plane-wave (FLAPW) method. The total and partial densities of states and the dispersion curves for the Be2SiO4 compound are presented. It is shown that the top of the valence band and the bottom of the conduction band of the Be2SiO4 compound are predominantly formed by the oxygen 2p states. According to the results obtained, the electron transition with the lowest energy supposedly can occur at the center of the Brillouin zone. The effective masses of electrons (0.5m e ) and holes (3.0m e ) for the Be2SiO4) compound are estimated.