Electronic and magnetic properties of Co_2−xFe_xCrAl alloys: Ab initio calculations

Abstract

We performed density functional theory (DFT) calculations within the full-potential linearized augmented plane wave (FLAPW) method to study the electronic and magnetic properties of Co 2Àx Fe x CrAl (x ¼ 0, 0.25, 0.5, 0.75, and 1) alloys. The calculations indicate that Co 2Àx Fe x CrAl alloys are half-metallic within the whole studied range. The local magnetic moments of Fe atoms are found to be antiferromagnetically aligned with those of Cr and Co atoms. This causes a decrease of the total magnetic moments of the alloyed structures from 12 to 8 m B /cell as a function of Fe concentration obeying the Slater-Pauling rule.

Investigations of the electronic and magnetic structures of Co2YGa (Y=Cr, Mn) Heusler alloys and their (100) surfaces

“…The results indicated that Co 2-x Fe x CrAl alloys are half-metallic within the whole range and that the total spin moment decreases as a function of Fe concentration. 11 We also performed calculations for the stoichiometric and non-stoichiometric Co 2 VSn alloy. 12,13 The perfect structure of this alloy was found to exhibit a half-metallic behavior with a band gap of 0.56 eV in the minority spin channel.…”

Structural disorder and magnetism in the spin-gapless semiconductor CoFeCrAl

“…For example, the structural, electronic and magnetic properties of the Fe doped half-Heusler and Heusler compounds CoFe x CrAl and Co 2-x Fe x CrAl (x = 0, 0.25, 0.5, 0.75, 1.0), respectively, have been studied both experimentally 7 and theoretically. 8 In this paper, we use density-functional theory (DFT) and experiment to investigate chemical disorder in CoFeCrAl and the effect of the partial substitution of Si for Al. Chemical disorder tends to transform the spin-gapless semiconductor (SGS) into half-metallic magnets.…”