Phase transition of GeSe2 at high pressure


Durandurdu M.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, cilt.242, ss.3085-3090, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 242 Konu: 15
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1002/pssb.200540112
  • Dergi Adı: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
  • Sayfa Sayıları: ss.3085-3090

Özet

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.