Electronic and pressure dependent vibrational properties of silicide Sr(Ni0.5Si0.5)(2)
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Dosyalar
Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We report a detailed ab initio study of the structural, electronic, and volume dependent elastic and lattice dynamical properties of Sr(Ni0.5Si0.5)(2). The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. The phonon dispersion curves along the high-symmetry directions and phonon frequencies with their Gruneisen parameters at the Brillouin zone center are computed by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. The band structure, and partial densities of states and Fermi surface topology are also discussed. (C) 2012 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Superconductors, Ab Initio Calculations, Elastic Properties, Electronic Structure, Phonons
Kaynak
Physica B-Condensed Matter
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
407
Sayı
13
