Ab Initio Study of ReB
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Dosyalar
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi University
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this work, we have performed a first-principles study on ReB compound by using the density functional theory implemented in the projector-augmented wave (PAW) method in NaCl(B1), CsCl (B2) and ZB(B3) crystal structures. Based on the optimized structural parameter, which is in good agreement with the experimental data, the electronic structure, elastic and thermodynamics properties are calculated. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in a wide pressure (0 - 79 GPa) and temperature ranges (0- 2000 K).
Açıklama
Anahtar Kelimeler
Ab Initio Study, ReB
Kaynak
AJP Fizika
WoS Q Değeri
Scopus Q Değeri
Cilt
16
