Abstract

The basic method of density functional theory (DFT) in the $\mathrm{LDA}+U$ -approximation has been used to calculate the band structure, full and partial densities of electronic states, spatial distribution of electron charge density and optical functions: dielectric permeability, refractive index, reflection and absorption coefficients of CU 7 SiS 5 I crystal. According to the calculation results CU 7 SiS 5 I is a direct-gap semiconductor with the calculated width of the band gap $E_{gd}^{calc}=2.34 \mathrm{eV}$ , close to experimentally measured $E_{g}^{opt}=2.25 \mathrm{eV}$

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