TY - JOUR
T1 - Ab initio study on stability of half-metallic Co-based full-Heusler alloys
AU - Miura, Yoshio
AU - Shirai, Masafumi
AU - Nagao, Kazutaka
N1 - Funding Information:
We are grateful to Professor K. Inomata for useful discussions and for showing us the experimental data prior to publication. This work is supported in part by a Grant-in-Aid for Scientific Research (Grant Nos. 14076105, 14076214, 16760242, 16310081, and 17064001) from MEXT, the IT-program of Research Revolution 2002 Development of Universal Low-power Spin Memory from MEXT, and also by NEDO under the Nanotechnology Materials Program.
PY - 2006
Y1 - 2006
N2 - We perform the first-principles density functional calculations of Co-based full-Heusler alloys, exploring 25 possible combinations of Co2 YZ (Y=Ti, V, Cr, Mn, and Fe; Z=Al, Ga, Si, Ge, and Sn) in order to clarify the stability for the Co-related atomic disorder, because this type of disorder is considered to degrade the spin polarization of Co2 YZ. We found that the disorder between Co and Y atoms correlates with the total valence electron charges around Y atom, because a difference in valence electron charges between Co and Y atoms leads to a different shape of the local potential at each site. This means that Ti-based alloys are better than Cr-, Mn-, and Fe-based alloys in preventing the atomic disorder between Co and Y atoms. From our results, we propose stable Co-based full-Heusler alloys with excellent prospects for half-metallic ferromagnets.
AB - We perform the first-principles density functional calculations of Co-based full-Heusler alloys, exploring 25 possible combinations of Co2 YZ (Y=Ti, V, Cr, Mn, and Fe; Z=Al, Ga, Si, Ge, and Sn) in order to clarify the stability for the Co-related atomic disorder, because this type of disorder is considered to degrade the spin polarization of Co2 YZ. We found that the disorder between Co and Y atoms correlates with the total valence electron charges around Y atom, because a difference in valence electron charges between Co and Y atoms leads to a different shape of the local potential at each site. This means that Ti-based alloys are better than Cr-, Mn-, and Fe-based alloys in preventing the atomic disorder between Co and Y atoms. From our results, we propose stable Co-based full-Heusler alloys with excellent prospects for half-metallic ferromagnets.
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U2 - 10.1063/1.2176907
DO - 10.1063/1.2176907
M3 - Article
AN - SCOPUS:33646754911
VL - 99
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 8
M1 - 08J112
ER -