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引用本文格式: Yao Zhong-Yu,Zeng Teng,Zhu Shu-Bo,Lin Hong. First-principles study on the stability of half-metallicity and magnetic properties of half-Heusler alloys CoVTe and FeVTe [J]. J. At. Mol. Phys., 2019, 36: 1071 (in Chinese) [姚仲瑜,曾腾,朱暑波,林红. 第一性原理研究half-Heusler合金CoVTe和FeVTe半金属性及磁性的稳定性 [J]. 原子与分子物理学报, 2019, 36: 1071]
 
第一性原理研究half-Heusler合金CoVTe和FeVTe半金属性及磁性的稳定性
First-principles study on the stability of half-metallicity and magnetic properties of half-Heusler alloys CoVTe and FeVTe
摘要点击 95  全文点击 16  投稿时间:2019-02-11  修订日期:2019-03-09
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DOI编号   
中文关键词   半金属  半金属性和磁性  第一性原理计算
英文关键词   Half metal, Half-metallicity and magnetic property, First-principles calculation
基金项目   海南省自然科学基金(批准号:113005)
作者单位E-mail
姚仲瑜 海南师范大学 yzy@hainnu.edu.cn 
曾腾 海南师范大学 zt-1107@163.com 
朱暑波 海南省农垦中学 787671369@qq.com 
林红 海南师范大学 lin_hong2348@sina.com 
中文摘要
    本文构建了half-Heusler合金CVTe和FeVTe.运用基于第一性原理的全势能线性缀加平面波方法,计算half-Heusler合金CoVTe 和FeVTe的电子结构. 电子结构的自旋极化计算结果表明,合金CoVTe 和FeVTe具有半金属性,它们的半金属隙分别为0.21 eV和0.20 eV. 磁性计算结果显示, 合金CoVTe 和FeVTe的晶胞总磁矩分别为2.00 μB和1.00 μB;合金晶胞中过渡金属V具有较强的原子磁矩,Te的原子磁矩较弱,而且为负值. 使合金晶格均匀形变△a/a0在±7%的范围内变化,分别计算CoVTe 和FeVTe的电子结构. 计算结果表明,晶格均匀形变△a/a0分别为-7%— +7%和-4.8%— +7%时,合金CoVTe和FeVTe仍然保持半金属性,并且晶胞总磁矩分别稳定于2.00 μB和1.00 μB.
英文摘要
    The hypothetical half-Heusler alloys CoVTe and FeVTe are constructed.The spin-polarized calculations of electronic structures for the half-Heusler alloys CoVTe and FeVTe have been performed by using the first-principles full-potential linearized augmented plane wave method. The calculated results show that the half-Heusler alloys CoVTe and FeVTe are half-metallic with half-metallic gaps of 0.21 and 0.20 eV and total magnetic moments of 2.00 and 1.00 μB/formula, respectively. The calculations of magnetic property for the half-Heusler alloys CoVTe and FeVTe reveal that the magnetic moment on the V atom is strong and the Te atom has a weak and negative magnetic moment. The electronic structures of half-Heusler alloys CoVTe and FeVTe have been calculated under the lattice uniform deformation △a/a0 change between -7% and +7%. The calculated results indicate that the half-Heusler alloys CoVTe and FeVTe can retain their half-metallicity and keep the total magnetic moments of 2.00 and 1.00 μB per formula even as their lattice uniform deformations change from -7% to 7% and from -4.8% to 7%, respectively.

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