Phase transition of GeSe2 at high pressure

Durandurdu M.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, vol.242, no.15, pp.3085-3090, 2005 (SCI-Expanded) identifier identifier


We study the behavior of crystalline germanium diselenide (beta-GeSe2) under rapid hydrostatic pressures using constant-pressure ab initio simulations. At a high pressure of 18.5 GPa, beta-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. (c) 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.