Electronic structures of doped anatase TiO2:: Ti1-xMxO2 (M=Co, Mn, Fe, Ni) -: art. no. 161201
Electronic structures of doped anatase TiO2:: Ti1-xMxO2 (M=Co, Mn, Fe, Ni) -: art. no. 161201
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DOI：
10.1103/physrevb.65.161201
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发表时间：
2002-04-15
影响因子：
3.7
通讯作者：
Min, BI
中科院分区：
文献类型：
--
作者：
Park, MS;Kwon, SK;Min, BI
我们研究了室温稀释型磁性半导体：共掺杂锐钛矿型二氧化钛的电子结构。我们在局域自旋密度近似(LSDA)下得到了半金属基态，在LSDA+U+SO中得到了考虑自旋-轨道相互作用的绝缘基态。在化学计量比的情况下，Co的低自旋态是通过相当大的轨道矩实现的。然而，当Co附近存在氧空位时，Co的自旋态变为中间态。金属相和绝缘相的铁磁性分别由类双交换和超交换机制解释。此外，还得到了掺锰和掺铁的二氧化钛的磁性基态，以及掺镍的二氧化钛的顺磁基态。
We have investigated electronic structures of a room-temperature-diluted magnetic semiconductor: Co-doped anatase TiO2. We have obtained the half-metallic ground state in the local-spin-density approximation (LSDA) and the insulating ground state in the LSDA+U+SO incorporating the spin-orbit interaction. In the stoichiometric case, the low spin state of Co is realized with the substantially large orbital moment. However, in the presence of oxygen vacancies near Co, the spin state of Co becomes intermediate. The ferromagnetisms in the metallic and insulating phases are accounted for by the double-exchange-like and the superexchange mechanisms, respectively. Further, the magnetic ground states are obtained for Mn- and Fe-doped TiO2, while the paramagnetic ground state is obtained for Ni-doped TiO2.