Ab initio study of PrAg intermetallic compound


Kocak B., Ciftci Y., Colakoglu K., Deligoz E.

PHYSICA B-CONDENSED MATTER, vol.406, no.3, pp.388-392, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 406 Issue: 3
  • Publication Date: 2011
  • Doi Number: 10.1016/j.physb.2010.10.076
  • Journal Name: PHYSICA B-CONDENSED MATTER
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.388-392
  • Gazi University Affiliated: Yes

Abstract

In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the optimized structural parameter, which is in good agreement with experimental data, the electronic structure, elastic, thermodynamics and vibrational properties have been investigated. The temperature and pressure variations of volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in wide pressure (0-30 GPa) and temperature ranges have also been predicted. (C) 2010 Elsevier B.V. All rights reserved.