INVESTIGATION OF ELECTRONIC PROPERTIES OF SbSeI UNDER HIGH PRESSURE BY FIRST PRINCIPLES CALCULATIONS

Abstract

The structural parameters, electronic structure, and charge density distribution of SbSeI compound under hydrostatic pressure of 0-200 kBar were investigated for the first time. Quantum Espresso software (QE) was used for all calculations. Electronic band calculations have shown that SbSeI has direct / indirect forbidden band gap in the 0-200 kBar pressure range.