Highly spin-polarized electronic structure and magnetic properties of Mn(2.25)Co(0.75)Al(1-x) Ge (x) Heusler alloys: first-principles calculations.
Highly spin-polarized electronic structure and magnetic properties of Mn(2.25)Co(0.75)Al(1-x) Ge (x) Heusler alloys: first-principles calculations.
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Mn2.25Co0.75Al1–xGex Heusler 合金的高自旋极化电子结构和磁性：第一性原理计算
作者：
高度自旋极化的半金属(HMS)和自旋无隙半导体(SGSS)是很有前途的自旋电子器件候选材料。然而，HM和SGS Heusler材料对化学计量缺陷和晶格畸变非常敏感，这将不利于实际应用。本文用第一性原理计算方法研究了Mn2.25Co0.75Al1−xGex(x=0，0.25，0.50，0.75和1.00)Heusler合金的电子结构和磁性。较大的负形成能、结合能和声子谱证实了Mn2.25Co0.75Al1−xGex合金是稳定的。结果表明，当x=0、0.25、0.75和1.00时，Mn2.25Co0.75Al1−xGex表现出较强的亚铁磁性HM特性，而Mn2.25Co0.75Al0.5Ge0.5表现出较强的SGS特性。在静压和单轴应变下，Mn2.25Co0.75Al1−xGex表现出一系列丰富的电子相变。在单轴应变作用下，Mn2.25Co0.75Al1−xGex的磁各向异性由面内[100]方向转变为面外[001]方向。结果表明，Mn2.25Co0.75Al1−xGex合金的完全自旋极化对化学计量比缺陷和晶格畸变具有很强的抵抗能力，这些缺陷在自旋电子器件中具有潜在的应用前景。
Highly spin-polarized half-metals (HMs) and spin-gapless semiconductors (SGSs) are the promising candidates in spintronic devices. However, the HM and SGS Heusler materials are very sensitive to the stoichiometric defects and lattice distortion, which will be not beneficial to the practical applications. Here, the electronic structure and magnetic properties of Mn2.25Co0.75Al1−xGex (x = 0, 0.25, 0.50, 0.75 and 1.00) Heusler alloys were investigated by first-principles calculations. Large negative formation energy, cohesive energy and phonon spectra confirm that the Mn2.25Co0.75Al1−xGex alloys are stable. It is found that Mn2.25Co0.75Al1−xGex with x = 0, 0.25, 0.75 and 1.00 show robust ferrimagnetic HM characteristics, while Mn2.25Co0.75Al0.5Ge0.5 shows robust SGS characteristic. Under the hydrostatic and uniaxial strains, Mn2.25Co0.75Al1−xGex exhibit a series of rich electronic transitions. The magnetic anisotropy of Mn2.25Co0.75Al1−xGex turns from the in-plane [100] direction to the out-of-plane [001] one by applying the uniaxial strains. The results suggest that the complete spin polarizations of Mn2.25Co0.75Al1−xGex alloys are robust against the stoichiometric defects and lattice distortion, which have potential applications in spintronic devices.
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