Density functional study on ferromagnetism in nitrogen-doped anatase TiO2
Density functional study on ferromagnetism in nitrogen-doped anatase TiO2
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DOI：
10.1063/1.3204463
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发表时间：
2009-08
影响因子：
4
通讯作者：
J. Tao;L. Guan;Jisheng Pan;C. Huan;Liang Wang;J. Kuo;Zhi-qian Zhang;J. Chai;Shaojin Wang-
中科院分区：
文献类型：
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作者：
J. Tao;L. Guan;Jisheng Pan;C. Huan;Liang Wang;J. Kuo;Zhi-qian Zhang;J. Chai;Shaojin Wang-
本文报道了氮掺杂TiO_2（N：TiO_2）的磁性和电子结构的第一性原理计算。计算结果表明，N：TiO_2体系的基态为磁态。一个孤立的N原子产生的总磁矩为1.00μB，并在带隙中引入自旋极化的2 p态。磁矩的来源是N掺杂剂的N2 p π带中的空穴。几个掺杂配置研究表明N掺杂剂之间的铁磁耦合的存在。N：TiO 2的铁磁性可以归因于N和O之间强的p-p相互作用引起的空穴介导的双交换。
We report first principles calculations on the magnetism and electronic structures for nitrogen-doped anatase TiO2 (N:TiO2). Our calculations indicate that magnetic state is the ground state for N:TiO2 systems. An isolated N atom produces a total magnetic moment of 1.00μB and introduces spin-polarized 2p states in the band gap. The origin of the magnetic moments is the holes in N 2p π band of the N dopant. Several doping configurations studied suggest the existence of ferromagnetic coupling between N dopants. The ferromagnetism in N:TiO2 can be attributed to the hole-mediated double exchange through the strong p-p interaction between N and O.