The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1-xSi Heusler Alloys

被引：8

作者：

Hasnip, Philip J. ^{[1
]}

Loach, Christian H. ^{[1
]}

Smith, Joseph H. ^{[1
]}

Probert, Matthew I. J. ^{[1
]}

Gilks, Daniel ^{[1
]}

Sizeland, James ^{[1
]}

Lari, Leonardo ^{[1
]}

Sagar, James ^{[1
]}

Yoshida, Kenta ^{[2
]}

Oogane, Mikihiko ^{[3
]}

Hirohata, Atsufumi ^{[4
,5
]}

Lazarov, Vlado K. ^{[1
]}

机构：

[1] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England

[2] Nagoya Univ, Inst Adv Res, Chikusa Ku, Nagoya, Aichi 4648603, Japan

[3] Tohoku Univ, Grad Sch Engn, Dept Appl Phys, Aoba Ku, Sendai, Miyagi 9808579, Japan

[4] Univ York, Dept Elect, York YO10 5DD, N Yorkshire, England

[5] Japan Sci & Technol Agcy, Precursory Res Embryon Sci & Technol, Kawaguchi, Saitama 3320012, Japan

来源：

MATERIALS | 2014年 / 7卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

heusler alloys; half-metals; thin films; spintronics materials;

D O I：

10.3390/ma7031473

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work we present a theoretical study of the effect of disorder on spin polarisation at the Fermi level, and the disorder formation energies for Co2FexMn1-xSi (CFMS) alloys. The electronic calculations are based on density functional theory with a Hubbard U term. Chemical disorders studied consist of swapping Co with Fe/Mn and Co with Si; in all cases we found these are detrimental for spin polarisation, i.e., the spin polarisation not only decreases in magnitude, but also can change sign depending on the particular disorder. Formation energy calculation shows that Co-Si disorder has higher energies of formation in CFMS compared to Co2MnSi and Co2FeSi, with maximum values occurring for x in the range 0.5-0.75. Cross-sectional structural studies of reference Co2MnSi, Co2Fe0.5Mn0.5Si, and Co2FeSi by Z-contrast scanning transmission electron microscopy are in qualitative agreement with total energy calculations of the disordered structures.

引用

页码：1473 / 1482

页数：10

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