Ab-Inito Total Energy Calculations on the AgNd Compound
Yükleniyor...
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Boğaziçi Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study we present the results of our calculations on the Neodymium Silver (AgNd) compound by performing ab initio total energy calculations within the generalized gradient approximation (GGA) in VASP package. Specifically, we have computed some basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (Cij), the electronic band structures, and phonon frequencies ,and compared with the available experimental and other theoretical findings.
Açıklama
Anahtar Kelimeler
Total Energy, Ab-Inito
Kaynak
Balkan Physics Letters
WoS Q Değeri
Scopus Q Değeri
Cilt
15
Sayı
1
