Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors
Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors
复制标题
氧空位位置对共掺杂金红石TiO2稀磁半导体电子结构和自旋密度的影响
DOI：
10.1088/1674-1056/21/4/047503
复制
发表时间：
2012-04
影响因子：
1.7
通讯作者：
Cheng Zhao-Hua
中科院分区：
文献类型：
--
作者：
Sun Yun-Bin;Zhang Xiang-Qun;Li Guo-Ke;Cheng Zhao-Hua
根据基于平面波基和赝势的密度泛函理论，研究了氧空位(VO)在(Ti，Co)O6扭曲八面体中的具体位置对Co掺杂金红石型二氧化钛稀磁半导体的自旋密度和磁性能的影响。我们的计算表明，VO位置对单个Co离子的磁矩有很大影响。在两个Co原子相距较远的情况下，当VO位于含钴八面体的赤道位置时，两个Co离子的基态为d6(t32g？，t32g？)没有任何磁矩。然而，如果VO位于顶端位置，这两个Co位置具有不同的基态和磁矩。还观察到Co离子与VO位置之间的交换耦合对自旋密度的影响。在邻近的O离子周围产生了一些正的自旋极化。
According to density functional theory (DFT) using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy (VO) in a (Ti,Co)O6 distorted octahedron on the spin density and magnetic properties of Co-doped rutile TiO2 dilute magnetic semiconductors. Our calculations suggest that the VO location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the VO is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6(t32g ?,t32g ?) without any magnetic moment. However, if the VO is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of VO. Some positive spin polarization is induced around the adjacent O ions.
登录
查看更多内容
影响因子：
56.9
作者：
Matsumoto, Y;Murakami, M;Koinuma, H
通讯作者：
Koinuma, H
DOI：
10.1116/1.3168557
发表时间：
2009-08
期刊：
Journal of Vacuum Science and Technology
影响因子：
--
作者：
Y. Jiang;W. Mi;E. Jiang;H. Bai
通讯作者：
Y. Jiang;W. Mi;E. Jiang;H. Bai
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
4
作者：
V. Shutthanandan;S. Thevuthasan;S. Heald;T. Droubay;M. Engelhard;T. Kaspar;D. Mccready;L. Saraf;S. Chambers;B. Mun;N. Hamdan;P. Nachimuthu;B. Taylor;R. Sears;B. Sinković
通讯作者：
V. Shutthanandan;S. Thevuthasan;S. Heald;T. Droubay;M. Engelhard;T. Kaspar;D. Mccready;L. Saraf;S. Chambers;B. Mun;N. Hamdan;P. Nachimuthu;B. Taylor;R. Sears;B. Sinković
影响因子：
3.7
作者：
Park, MS;Kwon, SK;Min, BI
通讯作者：
Min, BI