Abstract
AbstractWe study the behavior of crystalline germanium diselenide (β‐GeSe2) under rapid hydrostatic pressures using constant‐pressure ab initio simulations. At a high pressure of 18.5 GPa, β‐GeSe2 transforms into a layered CdI2‐like structure. The transformation mechanism at the atomistic level and the electronic nature of the semiconductor‐metal transition are discussed. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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