r、Mn以及Fe掺杂对Heusler合金Co2VAl电子结构与磁性的调控
r,Mn,Fe doping effect on electronic structures and magnetic properties of Heusler alloy Co2VAl
本研究采用第一性原理的方法对不同成分配比的四元Heusler合金Co2V1-xCrxAl、Co2V1-xMnxAl 及Co2-xFexVAl(x=0、0.25、0.5)的形成能、晶格常数、电子结构和磁性能进行了研究。研究表明，四元合金都具有负的形成能，因而都可以稳定形成; 通过改变Mn或Cr 的含量可调控费米能的位置。当x=0.5时，四元合金Co2V1-xCrxAl和Co2V1-xMnxAl的费米能几乎位于能隙的中央，合金的半金属行最为稳定。对于Co2-xFexVAl，当x=0.5时，合金磁化强度很低，而自旋极化率却能达到90%。
By using first principle method, the formation energies, lattice constants, electronic structures and magnetic properties of quaternary Heusler alloys Co2V1-xCrxAl, Co2V1-xMnxAl and Co2-xFexVAl(x=0, 0.25, 0.5) were investigated. It was found that the formation energies of all the quaternary alloys are negative, suggest that they can be formed stably. The substitution of Mn or Cr for V can tune the position of Fermi level of the alloy. When x = 0.5, the Fermi level of Co2V1-xCrxAl or Co2V1-xMnxAl nearly locates at the center of band gap, indicating the half metallicity of the alloy has best stability. As to Co2-xFexVAl, when x =0.5, the alloy has very low magnetization but high spin polarization (about 90%).
卢志红、刘雍、张玉、熊锐、戴晨盼、方孙、程明
材料科学物理学晶体学
Heusler合金磁性半金属性电子结构
Heusler alloyMagnetic propertyHalf metallicityElectronic structure
卢志红,刘雍,张玉,熊锐,戴晨盼,方孙,程明.r、Mn以及Fe掺杂对Heusler合金Co2VAl电子结构与磁性的调控[EB/OL].(2017-09-18)[2025-08-10].http://www.paper.edu.cn/releasepaper/content/201709-85.点此复制
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