The first principles study on PtC compound


Deligoz E., Ciftci Y., Jochym P. T. , Colakoglu K.

MATERIALS CHEMISTRY AND PHYSICS, vol.111, no.1, pp.29-33, 2008 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 111 Issue: 1
  • Publication Date: 2008
  • Doi Number: 10.1016/j.matchemphys.2008.02.019
  • Journal Name: MATERIALS CHEMISTRY AND PHYSICS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.29-33
  • Keywords: PtC, band structure, elastic properties, thermodynamical properties, ELASTIC-CONSTANTS, PLATINUM CARBIDE, HIGH-PRESSURE, 1ST-PRINCIPLES, TEMPERATURE, STABILITY

Abstract

We have studied structural, thermodynamic, elastic, and electronic properties of platinum carbide (PtC) in zinc-blende and rock-salt structures by performing ab initio calculations within the LDA approximations. Particularly, we have focused on the structural and the pressure dependence of elastic moduli and related quantities. The other basic key properties, such as the lattice constant, cohesive energy, the phase transition pressure, bulk modulus and its pressure derivative are also repeated and compared with the other available experimental and theoretical works. (c) 2008 Elsevier B.V. All rights reserved.