Ab initio electronic structure of NiCoCrGa half-metallic quaternary Heusler compound
Küçük Resim Yok
Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, ab initio calculation results of electronic structure and elastic properties of NiCoCrGa quaternary Heusler compound are presented. Plane wave pseudopotential method is used with spin-polarized Generalized Gradient Approximation (sigma-GGA) scheme of the Density Functional Theory (DFT). Static elastic constants of the cubic system satisfy mechanical stability criteria. The cubic phase of the system remains stable under tetragonal distortion. The spin-polarized electronic band structures and density of electronic states indicate a metallic band structure for majority spins, while minority spin structure has semiconducting character. This situation displays a slightly disturbed half-metallic behavior with high-spin polarization ratio (P = 0.961) at Fermi level E-F. Two electronic bands of minority spins resulting from d-states of cobalt atom cross Fermi level at Gamma-point. This situation gives a finite but very low density of states at E-F. The material can be classified as a new half-metallic ferromagnet for spintronic applications. (C) 2012 Elsevier Masson SAS. All rights reserved.
Açıklama
Anahtar Kelimeler
Magnetically ordered materials, Half-metals, Electronic structure, Elasticity
Kaynak
Solid State Sciences
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
14
Sayı
9
