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

  • Publication Type: Article / Article
  • Volume: 242 Issue: 15
  • Publication Date: 2005
  • Doi Number: 10.1002/pssb.200540112
  • Journal Name: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.3085-3090
  • Abdullah Gül University Affiliated: No

Abstract

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.