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首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >Mn_2CoZ (Z=Al,Ga,In,Si,Ge,Sn,Sb) compounds: Structural, electronic, and magnetic properties
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Mn_2CoZ (Z=Al,Ga,In,Si,Ge,Sn,Sb) compounds: Structural, electronic, and magnetic properties

机译：Mn_2CoZ（Z = Al，Ga，In，Si，Ge，Sn，Sb）化合物：结构，电子和磁性

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摘要

We study the electronic structures and magnetic properties of Mn_2CoZ (Z=Al,Ga,In,Si,Ge,Sn,Sb) compounds with Hg_2CuTi-type structure using first-principles full-potential linearized-augmented plane-wave calculations. It is found that the compounds with Z=A1, Si, Ge, Sn, and Sb are half-metallic ferrimagnet. Experimentally, we successfully synthesized the Mn_2CoZ (Z=Al,Ga,In,Ge,Sn,Sb) compounds. Using the x-ray diffraction method and Rietveld refinement, we confirm that these compounds form Hg_2CuTi-type structure instead of the conventional L2_1 structure. Based on the analysis on the electronic structures, we find that there are two mechanisms to induce the minority-spin band gap near the Fermi level, but only the d-d band gap determines the final width of the band gap. The magnetic interaction is quite complex in these alloys. It is the hybridization between the Mn(C) and Co atom that dominates the magnitude of magnetic moment of the Co atom and the sign of the Mn(B)-Co exchange interaction. The Mn_2CoZ alloys follow the Slater-Pauling rule M_H=N_V-24 with varying Z atom. It was further elucidated that the molecular magnetic moment M_H increases with increasing valence concentration only by decreasing the antiparallel magnetic moment of Mn(C), while the magnetic moments of Mn(B) and Co are unaffected.
机译：我们使用第一性原理全势线性增强平面波计算研究了具有Hg_2CuTi型结构的Mn_2CoZ（Z = Al，Ga，In，Si，Ge，Sn，Sb）化合物的电子结构和磁性能。发现Z ＝ Al，Si，Ge，Sn和Sb的化合物是半金属铁氧体。通过实验，我们成功地合成了Mn_2CoZ（Z = Al，Ga，In，Ge，Sn，Sb）化合物。使用X射线衍射法和Rietveld精炼技术，我们确认这些化合物形成了Hg_2CuTi型结构，而不是常规的L2_1结构。基于对电子结构的分析，我们发现在费米能级附近产生少数自旋带隙的机制有两种，但只有d-d带隙决定了带隙的最终宽度。这些合金中的磁性相互作用非常复杂。 Mn（C）和Co原子之间的杂化决定了Co原子的磁矩大小和Mn（B）-Co交换相互作用的符号。 Mn_2CoZ合金的Z原子遵循Slater-Pauling规则M_H = N_V-24。进一步阐明，分子磁矩M_H仅通过降低Mn（C）的反平行磁矩而随化合价浓度的增加而增加，而Mn（B）和Co的磁矩不受影响。

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