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

Wen, B., Melnik, R., Yao, S., Li, T.J.

Materials Science in Semiconductor Processing, 13 (4), 295-297, 2010

Abstract:

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 beta-GaS, GaS-II, rocksalt GaS, CsCl structure of GaS and beta-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.