The structural, elastic, and electronic properties of the pyrite-type phase for SnO2


Deligoz E., Colakoglu K., Ciftci Y.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol.69, no.4, pp.859-864, 2008 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 69 Issue: 4
  • Publication Date: 2008
  • Doi Number: 10.1016/j.jpcs.2007.09.019
  • Journal Name: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.859-864
  • Keywords: ab initio calculations, elastic properties, electronic structure, thermodynamic properties, AB-INITIO, SIMULATIONS

Abstract

We have Studied some Structural, thermodynamic, elastic, and electronic properties of pyrite-type SnO2 polymorph by performing ab initio calculations within the LDA approximation. The basic physical properties, in particular lattice constant, bulk modulus, secondorder clastic constants (C-ij), and the electronic structure, are calculated, and compared with the available experimental data. In order to gain some further information on the mechanical properties, we have also calculated the Young's modulus, Poison's ratio (nu), anisotropy factor (A), Sound velocities, and Debye temperature for the same compound. (C) 2007 Elsevier Ltd. All rights reserved.