Comprehensive Analysis of the Structural, Electronic, Elastic, and Optical Properties of SrS Compound Under Pressure: First-Principles Calculations
摘要
The electronic band structure, total energy, and distinct physical properties of SrS in both phases NaCl-B1- and CsCl-B2- type structures are calculated using the pseudo-potential plane-wave (PP-PW) method as implemented in CASTEP code combined with the generalized gradient approximation (GGA) framework. Under pressure, the compound is affected by the transition pressure (17.5 GPa) and the metallization pressure (69.1 GPa), which change the structure from NaCl to CsCl phase, which is consistent with the experimental and other theoretical results, 18 GPa and 69 GPa, respectively. The indirect band gap (2.521 eV), the optical absorption (17,400 cm−1) and other results are very close to those of the literature.