Phase transition and electronic properties of SbI3: First-principles calculations

• DOI: 10.1142/s0217984917502001
• Publication Date: 2017-06-14T09:39:55Z
• Authors: Xiao-Xiao Sun; Cong Li; Qing-Yu Hou; Yue Zhang
• Keywords: 01 natural sciences; 0104 chemical sciences

We have performed the first-principles pseudopotential calculations to investigate the structural phase transition and electronic properties of SbI3considering several possible phases as a function of pressure from 0 GPa to 100 GPa. Our calculations show that this material undertakes a structural transformation from the R-3 phase to high-pressure [Formula: see text] phase at about 6.5 GPa with a relative volume collapse of 4.3%. We also have investigated the elastic properties and energy band structure of SbI3under hydrostatic pressure. The calculation suggests that the R-3 phase is a semiconductor with an indirect band gap of about 2.16 eV at 0 Gpa. Under the influence of pressure, we have found that high-pressure [Formula: see text] phase has transformed to metal at about 55 GPa.