Ab initio study of pressure-induced phase transitions in the ordered Si50Ge50 alloy

摘要

First principles pseudopotential approaches are used to investigate the structural phase transitions of ordered Si50Ge50 alloy from zincblende to beta-Sn to Imma then to simple hexagonal phase under high-pressure, the transition pressure of which are 12.3, 17.8 and 44.5 GPa, respectively. The electronic and structural properties of the four phases are also calculated. (C) 2005 Elsevier Ltd. All rights reserved.