Chemical substitution induced half-metallicity in CrMnSb(1−x)Px
Chemical substitution induced half-metallicity in CrMnSb(1−x)Px
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CrMnSb(1−x)Px 中的化学取代诱导半金属性
DOI：
10.1063/5.0021467
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发表时间：
2020
影响因子：
3.2
通讯作者：
P. Lukashev
中科院分区：
文献类型：
--
作者：
Evan O'Leary;Adam Ramker;Devon VanBrogen;Bishnu R. Dahal;E. Montgomery;S. Poddar;P. Kharel;A. Stollenwerk;P. Lukashev
由于半金属Heusler合金在自旋基器件（如磁隧道结）中的潜在应用，近年来得到了广泛的研究。然而，它们的性能可能对衬底的选择非常敏感，即外延应变和界面性能。在这里，我们报告了我们对半heusler化合物CrMnSb(1−x)Px的计算工作结果。特别是，我们证明了母化合物CrMnSb在优化的晶格参数下接近半金属材料，半金属带隙的起始点比费米能量高几meV。此外，尽管它在均匀压缩~ 1.5%的情况下经历了半金属转变，但在外延应变下却没有这种转变。同时，我们发现用P取代Sb可以诱导半金属过渡，这导致单元胞的体积缩小。特别是，50%的Sb被P取代导致CrMnSb(1−x)Px具有强大的半金属性，在大范围的外延应变下保持100%的自旋极化。因此，我们的研究结果表明，CrMnSb0.5P0.5可以生长在不同类型的衬底上，例如GaAs，而不会受到双轴应变的不利影响。此外，CrMnSb0.5P0.5表现出完全补偿的铁磁排列，这可能在不需要杂散磁场的应用中有用。
Half-metallic Heusler alloys have been intensively studied in recent years due to their potential applications in spin-based devices, e.g., in magnetic tunnel junctions. Yet, their properties may be very sensitive to the choice of the substrates, i.e., to the epitaxial strain and interface properties. Here, we report the results of our computational work on the half-Heusler compound CrMnSb(1−x)Px. In particular, we demonstrate that the parent compound CrMnSb is close to a half-metallic material at the optimized lattice parameter, with the onset of the half-metallic bandgap a few meV above the Fermi energy. Moreover, although it undergoes a half-metallic transition under a uniform compression of ∼1.5%, such a transition is absent under epitaxial strain. At the same time, we show that a half-metallic transition could be induced by a chemical substitution of Sb with P, which results in a volume reduction of the unit cell. In particular, 50% substitution of Sb with P leads to a robust half-metallicity in CrMnSb(1−x)Px, with 100% spin polarization being retained at a large range of epitaxial strain. Thus, our results indicate that CrMnSb0.5P0.5 could be grown on different types of substrates, e.g., GaAs, without its electronic properties being detrimentally affected by biaxial strain. In addition, CrMnSb0.5P0.5 exhibits a fully compensated ferrimagnetic alignment, which could be potentially useful in applications where stray magnetic fields are undesirable.
影响因子：
4
作者：
Balke, Benjamin;Fecher, Gerhard H.;Felser, Claudia
通讯作者：
Felser, Claudia
Co2Cr0 6Fe0 4Al和Co2CrAl薄膜的界面和体磁
影响因子：
4
作者：
M. Jourdan;E. Arbelo Jorge;C. Herbort;M. Kallmayer;P. Klaer;H.-J. Elmers
通讯作者：
H.-J. Elmers