Ab-initio calculations of the electronic and magnetic structures of Co2Cr1-xMnxAl alloys

被引：3

作者：

Abu Alhaj, Bedor ^{[1
]}

Hamad, Bothina ^{[1
]}

机构：

[1] Univ Jordan, Dept Phys, Amman 11942, Jordan

来源：

JOURNAL OF APPLIED PHYSICS | 2012年 / 112卷 / 12期

关键词：

PHASE-STABILITY; HEUSLER; SEARCH; GA; GE; AL;

D O I：

10.1063/1.4768906

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Density functional theory based on full-potential linearized augmented plane-wave method is used to investigate the structural, electronic, and magnetic properties of Co2Cr1-xMnxAl (x=0, 0.25, 0.5, 0.75, 1) alloys. The parent full Heusler alloy (Co2CrAl) exhibits the least total magnetic moment of 3 mu B/f.u. For the alloyed structures, this value is found to increase as a function of Mn concentration. The magnitudes of Co2Cr1-xMnxAl total magnetic moment show a trend consistent with the Slater-Pauling behavior. Co2CrAl full Heusler alloy reveals a half-metallic behavior with an indirect band gap along the Gamma-X symmetry line. For the non-stoichiometric structures, the energy levels of the valence band shift to higher energies until they cross the Fermi level for x=0.75 and 1. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768906]

引用

页数：8

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