Electronic structure and optical properties of the Co-doped anatase TiO 2 studied from first principles
Electronic structure and optical properties of the Co-doped anatase TiO 2 studied from first principles
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DOI：
10.1103/physrevb.69.125219
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发表时间：
2004-03
影响因子：
3.7
通讯作者：
H. Weng;Xiaoping Yang;J. Dong;H. Mizuseki;M. Kawasaki;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
H. Weng;Xiaoping Yang;J. Dong;H. Mizuseki;M. Kawasaki;Y. Kawazoe
采用局域自旋密度近似（LSDA）下的赝势平面波理论，辅以全势线性缀加平面波（FP-LAPW）方法，对Co掺杂的室温铁磁绝缘体TiO 2进行了第一性原理计算.重点研究了其电子结构和线性光学性质与体系中Co掺杂浓度和氧空位的关系，以探讨其铁磁性的起源。在Co替代Ti掺杂的情况下，计算结果与实验数据符合得很好，表明Co处于低自旋态。研究还表明，氧空位的存在增强了铁磁性，并且对电子结构和光学性质的影响比单独的Co掺杂浓度更大。
The Co-doped anatase TiO2, a recently discovered room-temperature ferromagnetic insulator, has been studied by the first-principles calculations in the pseudo-potential plane-wave formalism within the local-spin-density approximation (LSDA), supplemented by the full-potential linear augmented plane wave (FP-LAPW) method. Emphasis is placed on the dependence of its electronic structures and linear optical properties on the Co-doping concentration and oxygen vacancy in the system in order to pursue the origin of its ferromagnetism. In the case of substitutional doping of Co for Ti, our calculated results are well consistent with the experimental data, showing that Co is in its low spin state. Also, it is shown that the oxygen vacancy enhances the ferromagnetism and has larger effect on both the electronic structure and optical properties than the Co-doping concentration only.