Ab initio study of PrAg intermetallic compound


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

PHYSICA B-CONDENSED MATTER, cilt.406, ss.388-392, 2011 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 406 Konu: 3
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.physb.2010.10.076
  • Dergi Adı: PHYSICA B-CONDENSED MATTER
  • Sayfa Sayıları: ss.388-392

Özet

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.