Half metallicity and magnetic properties of CrO2 doped with Ti, Sn or Ru
Half metallicity and magnetic properties of CrO2 doped with Ti, Sn or Ru
复制标题
Ti、Sn、Ru掺杂CrO2的半金属丰度及磁性能
DOI：
10.1016/j.jmmm.2016.05.014
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发表时间：
2016
影响因子：
2.7
通讯作者：
Shi J.
中科院分区：
文献类型：
--
作者：
Yuan C.;Lu Z.;Liu S.;Gan Z.;Guo F.;Xiong R.;Mei X.;Liu H.;Shi J.
通过掺杂Ti、Sn或Ru等具有稳定金红石结构氧化物的元素，可以在内部稳定CrO2。然而，当掺杂不同元素时，CrO2的半金属丰度和磁性能也可能发生变化。本研究采用第一原理方法，研究了不同掺杂量和不同类型（Ti、Sn或Ru）掺杂的CrO2的电子结构和磁性能。研究发现，当掺杂Ti或Sn时，即使在很高的掺杂浓度下，CrO2的半金属性也能保持完整，而对于Ru掺杂的CrO2，只有在较低的Ru浓度下才能保持半金属性。此外，Ru掺杂CrO2的半金属丰度还取决于Ru原子的相对位置——如果两个Ru离子彼此非常接近，即使在低Ru浓度下，半金属丰度也可能被破坏。掺杂 CrO2 的磁性能也表现出对掺杂剂浓度和掺杂剂类型的依赖性。人们发现，Ru 掺杂的磁晶各向异性 (MAC) 对 Ru 浓度和 Ru 原子的相对位置非常敏感。大的 MAC 可能是由 Ru 掺杂引起的。
It is possible to stabilize CrO2internally by doping with element such as Ti, Sn or Ru which has stable rutile structured oxide. However, the half metallicity and magnetic properties of CrO2may also change when doped with different elements. In this study, by using first principle method, the electronic structure and magnetic properties of CrO2doped with different amounts and different types (Ti, Sn or Ru) of dopants were studied. It was found that when doped with Ti or Sn, the half metallicity of CrO2will keep intact even at very high dopant concentration, while for Ru-doped CrO2, the half metallicity will only be maintained at low Ru concentration. Besides, the half metallicity of Ru-doped CrO2also depends on the relative positions of Ru atoms – the half metallicity may be destroyed even at low Ru concentration if two Ru ions are very close to each other. The magnetic properties of doped CrO2also show dependence on dopant concentration and dopant type. The magnetocrystalline anisotropy (MAC) of Ru-doped is found to be very sensitive to both Ru concentration and relative positions of Ru atoms. Large MAC may be induced by Ru doping.