Pressure dependent phase stability transformations of GaS: A first principles study

✍ Scribed by Bin Wen; Roderick Melnik; Shan Yao; Tingju Li

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 173 KB
• Volume: 13
• Category: Article
• ISSN: 1369-8001
• DOI: 10.1016/j.mssp.2010.12.001

✦ Synopsis

First principle calculations are used to determine the pressure dependent phase stability transformations for GaS polytypes at pressures up to 1000 GPa. Our results indicate that the relative stability sequence changes with the increase in pressure. With the increase in pressure, the phase stability sequence is b-GaS, GaS-II, rocksalt GaS, CsCl structure of GaS and b-GaS, and the corresponding transformation pressures are 2, 19, 75 and 680 GPa. Finally, we discuss the influence of pressure dependence of these GaS polytypes on their electronic properties.