| Half-Heusler合金NiMn1-xNbxSb的磁性和半金属稳定性 |
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| 引用本文： | 潘正坤,杨秀德,高钦翔,张颂. Half-Heusler合金NiMn1-xNbxSb的磁性和半金属稳定性[J]. 原子与分子物理学报, 2012, 29(2): 360-364 |
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| 作者姓名： | 潘正坤 杨秀德 高钦翔 张颂 |
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| 作者单位： | 1. 遵义师范学院物理系,遵义,563002
2. 西南大学物理科学与技术学院,重庆,400715 |
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| 基金项目： | 贵州省教育厅自然科学研究项目（黔教高发[2009]331号）；遵义市科技研发资金（编号:遵市科合社字[2010]08号） |
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| 摘 要： | 基于密度泛函理论的第一性原理计算,我们系统地研究了half-Heusler合金NiMn1-xNbxSb的电子结构、磁性和半金属稳定性.结果表明合金的晶格常数和磁性分别很好地符合Vegard定理和S1ater-Pauling规则;当掺杂浓度为25%时,合金的费米面恰好位于其自旋向下带隙的中部.从而呈现最稳定的半金属性.此外,当前的研究也显示Ni-Mn和Ni-Nb之间的d电子杂化依赖于RKKY间接交换机制,共同贡献于合金的总磁矩.
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| 关 键 词： | half-Heusler合金 电子结构 磁性 半金属性 |
Magnetism and half-metallic stability of Half-Heusler compound NiMn1-xNbxSb |
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| PAN Zheng-Kun , YANG Xiu-De , GAO Qin-Xiang , ZHANG Song. Magnetism and half-metallic stability of Half-Heusler compound NiMn1-xNbxSb[J]. Journal of Atomic and Molecular Physics, 2012, 29(2): 360-364 |
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| Authors: | PAN Zheng-Kun YANG Xiu-De GAO Qin-Xiang ZHANG Song |
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| Affiliation: | 1.Department of Physics,Zunyi normal college,Zunyi 563002,China; 2.School of Physical Science and Technology,Southwest University Chongqing,Chongqing 400715,China) |
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| Abstract: | Based on the first-principles calculations within the density functional theory (DFT), we systemeticly analyzed the electronic structure, magnetism and half-metallic stability of half-Heusler compound NiMn1-xNbxSb. The results showed that the lattice constants and magnetic characteristics of the compound matched the Vegard law and the Slater-Pauling rule well. The most stable half-metallicity occurs at doping concentration x=0.25 due to the Fermi level is situated the middle of the spin-down gap. Furthermore, the present study also indicates that the hybridization of d-electrons in Ni-Mn and Ni-Nb, which depend on RKKY-type inderect exchange mechanism, plays a dominating role in determining the magnetism. |
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| Keywords: | half-Heusler alloy electronic structure magnetism half-metallicity |
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