Silicon Carbide中置换Ni的应变自旋操纵
Strain-based Spin Manipulation on Substitutional Nickel in Silicon Carbide
摘要：
采用全势线性缀加平面波（FP-LAPW）方法和全势局域轨道最小基（FP-LOMB）方法，在广义梯度近似（GGA）下，研究了多型碳化硅（SiC）中Ni和Cr单掺杂的电子结构和磁性.发现缺陷的磁相强烈地依赖于超晶胞上的外部应力。在3C-SiC中，Ni单掺杂剂在Si-sub和C-sub情况下在适度的压缩和拉伸静水应变下表现出反铁磁（AFM）到铁磁（FM）的转变。相比之下，在4 H-SiC中的Ni单掺杂剂在外部应力下稳定地处于α相。Cr单掺杂剂也对施加的应力不敏感，但稳定地处于磁性相中。这种应变控制的磁性转变使得Ni单掺杂成为一种新颖的量子比特方案。
英文摘要：
By using the full potential linear augmented plane wave (FP-LAPW) method and full potential local orbital minimum basis (FP-LOMB) method within generalized gradient approximation (GGA), we studied the electronic structures and magnetic properties of nickel and chromium single dopants in polytypes of silicon carbide (SiC). The magnetic phases of defects are found to be strongly dependent on the external stress on the supercell. In 3C-SiC, the Ni single dopant exhibits an anti-ferromagnetic (AFM) to ferromagnetic (FM) transition at a moderate compressive and tensile hydrostatic strain in Si-sub and C-sub cases. In contrast, the Ni single dopant in 4H-SiC is stably in the nonmagnetic phase under external stress. The Cr single dopant is also insensitive to the applied stress but stably in the magnetic phase. This strain controlled magnetic transition makes the Ni single dopant a novel scheme of qubit.
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