Abstract
The crystal structure and electronic properties of the rhenium disulfide of a triclinic crystal system within density functional theory and pseudopotential theory are investigated. It is shown that calculated primitive cell parameters and angles within local density approximation are in good agreement with experimental data. It is established that the observed direct-gap character of rhenium disulfide is related to the interband transitions at point X. The electrons energy spectrum is characterized by a large number of the valley, the electronic structure is mainly formed by the 3p- and 5d-states of sulfur and rhenium ions, respectively, and during the transition from the valence band to the conductance band the role of 5d-states increases and the role of 3p-states decreases. The observed structure is due to the low-symmetry primitive cell and a large number of nonequivalent positions of its constituent ions.
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