First principles study for the electronic structure and residual resistivity of Co2MnZ (Z=Al, Si)
First principles study for the electronic structure and residual resistivity of Co2MnZ (Z=Al, Si)
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Co2MnZ (Z=Al, Si)电子结构和残余电阻率的第一性原理研究
DOI：
10.1088/1742-6596/200/5/052012
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
A. Sakuma
中科院分区：
文献类型：
--
作者：
Y. Kota;H. Tsuchiura;A. Sakuma
对分别具有 L2i、B2 和 A2 结构的块体 Co2MnZ (Z=Al, Si) 进行电子结构和电阻率的第一性原理计算。所得结果表明L2i和B2结构是半金属结构，态密度自旋极化程度接近100%。然而，A2结构中半金属性被破坏，并且态密度的自旋极化程度显示出与L2i和B2结构相反的符号。具有B2和A2结构的Co2MnZ由于取代型原子无序效应而产生的残余电阻率估计在100μΩcm量级，这与低温下的实验值非常吻合。
First principles calculations of electronic structure and electrical resistivity are performed for the bulk Co2MnZ (Z=Al, Si) with the L2i, B2 and A2 structure respectively. The obtained result indicates that the L2i and B2 structure are half-metallic and the degree of spin-polarization of the density of the states are close to 100%. However, half-metallicity is broken in the A2 structure and the degree of spin-polarization of the density of the states shows the opposite sign to those of L2i and B2 structure. The residual resistivities due to the substitution type atomic disorder effect of the Co2MnZ with the B2 and A2 structure are estimated in the order of 100 μΩcm, which are in good agreement with the experimental values at low temperatures.
影响因子：
3.7
作者：
Miura, Y;Nagao, K;Shirai, M
通讯作者：
Shirai, M