锰掺杂锐钛矿二氧化钛第一性原理研究
he first-principle study of Mn-doped anatase TiO2
运用第一性原理，对Mn掺杂锐钛矿相TiO2的电子结构进行了研究，并从能带结构理论解释了Mn掺杂TiO2吸收光谱的一些实验现象。Mn掺杂后锐钛矿相TiO2的禁带宽度增大，并且在带隙中出现了杂质能级。这些杂质能级主要是由Mn的3d轨道上的电子态构成的，它们之间是独立的，正是这些杂质能级使TiO2掺杂后可以发生可见光响应，价带上的电子可以吸收一定能量的光子跃迁到杂质能级，杂质能级上的电子也可以吸收一定能量的光子跃迁到导带。
We have performed first-principle calculation of electronic band structure of Mn-doped anatase TiO2，and explained some experimental phenomenon of Mn-doped TiO2's absorption spectrum. The results indicated that the band gap broadens and some new bands appear in the band gap. These new bands result from Mn 3d orbits，they are separated，and their existence explains the visible light response. The electrons in the valence band can be excited to the new states and subsequently excited to the conduction band.
韩志东、杨致、李秀燕、冯锐
物理学晶体学
密度泛函理论锐钛矿型TiO2Mn掺杂
ensity functional theoryanatase TiO2Mn-doped
韩志东,杨致,李秀燕,冯锐.锰掺杂锐钛矿二氧化钛第一性原理研究[EB/OL].(2011-03-31)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/201103-1148.点此复制
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