Mn掺杂LiNbO3结构ZnTiO3的磁性和光电性质的第一性原理研究

First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO3 with LiNbO3 Strcture

采用密度泛函理论计算了Mn掺杂LiNbO3结构的ZnTiO3(LN-ZnTiO3)的磁性和光电性质。计算结果表明Mn掺杂LN-ZnTiO3倾向占据Zn位,形成稳定的3d 5电子构型。Mn替代Zn位掺杂可以为LN-ZnTiO3提供较大的局域磁矩,约为5μB。同时在价带顶附近形成明显的Mn-3d和O-2p轨道的受主能级,降低了材料的带隙,促进可见光的吸收。在LN-ZnTiO3中掺杂Mn可以同时实现较大的局域磁矩和p型半导体的特性,拓展了材料在磁学和可见光吸收领域的应用。

The magnetic and photoelectric properties of Mn-doped LN-ZnTiO3 were calculated through density functional theory.The calculated results show that Mn-doped LN-ZnTiO3 tends to occupy the Zn site,which forms a stable 3d 5 electronic configuration.Mn instead of Zn doping in LN-ZnTiO3 can provide with a large local magnetic moment of about 5μB.At the same time,an obvious acceptor energy level of Mn-3d and O-2p orbitals are formed near the top of the valence band,which reduces the band gap and promotes the absorption of visible light.Mn doping in LN-ZnTiO3 could achieve a large local magnetic moment and the characteristics of p-type semiconductor,which expands the application of materials in magnetics and visible light absorption.