First principles electronic structure calculations of Co2CrBi Heusler system
Küçük Resim Yok
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
First principles calculation results of a new full Heusler system Co2CrBi in stoichiometric composition were presented. The calculations are based on the density functional theory (OFT) within the spin-polarized generalized gradient approximation (sigma-GGA) and plane wave pseudopotential method. The system shows nearly half-metallic behavior with very low electronic density of states of minority spins at Fermi level yielding high spin polarization ratio R=0.96. The total magnetic moment of the system was calculated as 5.05 mu(B). which is largely localized at chromium site with mu(Cr) = 3.35 mu(B). The electronic character of the compound is determined by the 3d electronic states of cobalt and chromium atoms. f-Electronic states of bismuth atom were also included in calculations although it has no distinct effect on electronic structure. The system can be labelled as a new half-metallic material for technological applications. (C) 2010 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Magnetic materials, Half-metals, Ab initio calculations, Electronic structure
Kaynak
Physica B-Condensed Matter
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
405
Sayı
9
