Fate of half-metallicity near interfaces: the case of NiMnSb/MgO and NiMnSi/MgO.
Fate of half-metallicity near interfaces: the case of NiMnSb/MgO and NiMnSi/MgO.
复制标题
界面附近半金属性的命运：NiMnSb/MgO 和 NiMnSi/MgO 的情况。
DOI：
10.1021/am5037753
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发表时间：
2014
影响因子：
9.5
通讯作者：
U. Schwingenschlögl
中科院分区：
文献类型：
--
作者：
Rui Zhang;U. Eckern;U. Schwingenschlögl
半金属Heusler合金NiMnSb，NiMnSi和MgO之间的界面的电子和磁性的研究已经使用第一性原理密度泛函计算与广义梯度近似中产生的投影增广波势。在NiMnSb/MgO（100）界面的情况下，半金属性丧失，而NiMnSb/MgO（100）界面中的MnSb/MgO接触在费米能级（约60%）处保持相当程度的自旋极化。值得注意的是，NiMnSi/MgO（111）界面在费米能级处显示出100%的自旋极化，尽管在界面处存在相当大的扭曲，以及在完全结构优化后相当短的Si/O键。这一行为将NiMnSi/MgO（111）界面与相应的NiMnSb/CdS和NiMnSb/InP界面明显区分开来。
The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces.