First-principles calculations on implanted TiO_2 by 3d transition metal ions

作     者：HOU XingGang1,2, HUANG MeiDong1, WU XiaoLing2 & LIU AnDong2 1 Department of Physics, Tianjin Normal University, Tianjin 300387, China 2 Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Beijing Normal University, Beijing 100875, China 

作者机构：Department of Physics Tianjin Normal University Tianjin China Key Laboratory of Beam Technology and Material Modification of Ministry of Education Beijing Normal University Beijing China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2009年第52卷第6期

页      面：838-842页

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学] 

主　　题：3d transition metal ions implantation TiO2 FP-LAPW electronic structure 

摘      要：3d transition metal (V, Cr and Fe) ions are implanted into TiO2 by the method of metal ion implantation. The electronic band structures of TiO2 films doped 3d transition metal ions have been analyzed by ab initio band calculations based on a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. Influence of implantation on TiO2 films is examined by the method of UV-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V, Cr and Fe ions plays a significant role in red shift of UV-Vis absorbance spectrum.