Prediction study of structural, electronic and optical properties of XIn2S4 (X = Hg, Zn) thiospinels under pressure effect

• Main Authors: Masood, Yousaf, Inam, Fawad, Khenata, Rabah, Murtaza, Ghulam M., Mat Isa, Ahmad Radzi, Saeed, Mohammad Alam
• Format: Article
• Published: 2014
• Subjects: Q Science
• Online Access: http://eprints.utm.my/id/eprint/54568/; http://dx.doi.org/10.1016/j.jallcom.2013.11.186

First principle calculations are carried out to study the effect of pressure (up to 30 GPa) on physical properties of HgIn2S4 and ZnIn2S4 thiospinels. A number of structural, electronic and optical parameters are calculated, and equations are developed for their prediction at different pressures. Hi...