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利用基于密度泛函理论和平面波赝势的第一性原理计算方法,研究Co和Ag分别掺杂金红石型TiO2的电子结构与磁性能.结果表明,Co原子掺杂TiO2后,掺杂原子沿c轴排列时体系最稳定,同时表现出铁磁性.Ag和Co的掺杂都对TiO2的能带结构产生影响,从而减小了带隙.研究结果可望用于优化设计具有稀磁半导特性和可见光催化特性的复合功能材料.
The first-principle calculations based on density functional theory (DFT) and plane-wave pseudopotential were used to study the electronic structure and magnetic properties of Co and Ag doped with rutile TiO2 respectively. The results show that after doping Co atoms with TiO2, When the axis is arranged, the system is the most stable and ferromagnetic at the same time.The doping of both Ag and Co affects the band structure of TiO2, which reduces the bandgap.These results are expected to be used to optimize the design of the structure with dilute magnetic semiconductors And visible light catalytic properties of composite functional materials.