Band structure and optical spectra of RbNH4SO4 crystals Original Research Article

First-principal density functional theory (DFT) calculations of the band structure, density of states and dielectric functions ε(E) of the rubidium ammonium sulfate (RAS) crystal, RbNH4SO4, in the orthorhombic phase Pnma have been carried out using the CASTEP code. Valence electron bands of the crystal are flat in k-space, that responds to the relatively great effective mass, m*⩾5me. The top valence band of the crystal has been found to be the most flat, what might be an evidence of a weak chemical bonding of the sulfate complexes (SO4) in the crystal and therefore for the predisposition to structural instability and phase transitions. The characteristic feature is that two top valence bands are originated almost entirely from p-electrons of oxygen. The bottom part of the conduction band is formed mainly by the hydrogen atoms, the higher parts of this band—by a mixed set of chemical elements and orbital moments. The calculated refractive indices in the range of crystalʹs transparency agree satisfactorily with the experiment considering that the infrared absorption is not taken into account in calculations.