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论文类型：期刊论文

发表时间：2010-12-01

发表刊物：MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

收录刊物：SCIE、EI、Scopus

卷号：13

期号：4

页面范围：295-297

ISSN号：1369-8001

关键字：GaS polytypes; Nanomaterials; Relative stability; Phase transformations; Layered nanostructures; Density functional theory; Electronic properties; First principle calculations

摘要：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. (C) 2010 Elsevier Ltd. All rights reserved.