Ab initio study of PrAg intermetallic compound
Yükleniyor...
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
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.
Açıklama
Anahtar Kelimeler
PrAg, Mechanical Properties, Electronic Band Structure, Phonons, Thermodynamic Properties
Kaynak
Physica B: Condensed Matter
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
406
Sayı
3
