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. The electronic band structure calculations show that the forbidden band gap of the SbSeI compound has an indirect band in the 0-40 kBar pressure range and a direct band in the 80-200 kBar pressure range. The SbSeI compound is thought to undergo a possible structural phase transition at a pressure in the range of 40-80 kBar.