A first-principles study

✍ Scribed by Miura, Yoshio; Nagao, Kazutaka; Shirai, Masafumi

• Book ID: 118145550
• Publisher: The American Physical Society
• Year: 2004
• Tongue: English
• Weight: 129 KB
• Volume: 69
• Category: Article
• ISSN: 1098-0121
• DOI: 10.1103/physrevb.69.144413

✦ Synopsis

We investigate the atomic disorder effects on the half-metallicity of the full-Heusler alloy Co 2 (Cr 1Ϫx Fe x )Al from first principles by using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Our results show that disorder between Cr and Al does not significantly reduce the spin polarization of the parent alloy Co 2 CrAl, while disorder between Co and Cr makes a considerable reduction of the spin polarization. It is observed that the spin polarization of Co 2 (Cr 1Ϫx Fe x )Al decreases with increasing Fe concentration x in both the ordered L2 1 and the disordered B2 structures, and that the effects of the disorder on the spin polarization is significant at low Fe concentrations. The results suggest that a highly spin-polarized ferromagnet with high Curie temperature will be obtained if a Co 2 (Cr 1Ϫx Fe x )Al with the ordered L2 1 structure can be fabricated at low Fe concentrations.