Room-temperature ferromagnetism and optical properties in Mg-doped TiO2: A density functional theory investigation
Room-temperature ferromagnetism and optical properties in Mg-doped TiO2: A density functional theory investigation
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DOI：
10.1063/1.4870237
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发表时间：
2014-03
影响因子：
3.2
通讯作者：
Yanyu Liu;W. Zhou;P. Wu
中科院分区：
文献类型：
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作者：
Yanyu Liu;W. Zhou;P. Wu
采用LDA+U方法对Mg掺杂的TiO2的磁性和光学性质进行了理论研究。总的诱导磁矩约为2 μB，主要集中在最近的顶端氧原子上.此外，空穴诱导的相互作用表明，磁矩更倾向于铁磁耦合与反铁磁态躺在1160 meV的能量更高。这意味着铁磁状态可以在室温下稳定地抵抗热波动。此外，Mg掺杂能够提高太阳光谱的吸收效率，特别是在近红外光区，这主要是由于在价带顶以上的孤立O 2p态的存在，而不是由于带隙变窄的作用。
The magnetic and optical properties of Mg-doped anatase TiO2 have been theoretically investigated using the LDA+U method. The total induced moments are about 2 μB, which mainly localize on the nearest apical oxygen atoms. Moreover, the hole-induced interactions indicate that the magnetic moments prefer to the ferromagnetic coupling with the antiferromagnetic state lying 1160 meV higher in energy. This implies that the ferromagnetic state can be stable against thermal fluctuations up to room temperature. Additionally, the Mg doping is able to enhance the absorption efficiency of solar spectrum, especially in the near-infrared light region, which origins from the isolated O 2p states above the valence-band maximum rather than the effect of band-gap narrowing.