Energy band structure and refractive properties of LiRbSO4 crystals

The energy band structure of mechanically free and compressed LiRbSO₄ single crystals is investigated. It is established that the top of the valence band is located at the D point of the Brillouin zone k = (0.5, 0.5, 0)], the bottom of the conduction band lies at the Γ point, and the minimum direct band gap E _g is equal to 5.20 eV. The bottom of the conduction band is predominantly formed by the Li s, Li p, Rb s, and Rb p states hybridized with the S p and O p antibonding states. The pressure coefficients corresponding to the energies of the valence and conduction band states and the band gap E _g are determined, and the pressure dependences of the refractive indices n _i are analyzed.