对锐钛矿相TiO<sub>2</sub>的第一原理计算

曹红红; 黄海波; 陈强

对锐钛矿相TiO₂的第一原理计算

1.
北京航空航天大学理学院, 北京 100083
2.
天津理工学院?物理系, 天津 300400

基金项目: 国家自然科学基金资助项目(50201002)

详细信息

作者简介:
曹红红(1980-),女,河北宁晋人,博士生, buaachh@sohu.com.

中图分类号: O 469
计量
- 文章访问数: 3244
- HTML全文浏览量: 85
- PDF下载量: 1667
- 被引次数: 0
出版历程
- 收稿日期: 2004-06-20
- 网络出版日期: 2005-02-28

Ab initio calculations of anatase TiO₂

1.
School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
2.
School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China

摘要

摘要: 用TiO₂作为阳极的光电化学电池的工作以来,对TiO₂的光催化机理的研究已发展成为一个热门研究领域.从第一原理计算的角度,用基于密度泛函理论的全电势线性缀加平面波法,对锐钛矿相TiO₂的晶格结构和电子结构作了比较系统的计算.通过使总能量和原子受力达到最低,得到晶格的优化结构,结果与实验符合得很好.由晶格优化结构得到电子结构,包括能带结构、X射线吸收谱等.其中能带结构间接跃迁能隙为2.12 eV,价带的较高态宽度与X射线衍射谱(XPS)实验值完全一致.
- 电子结构 /
- 锐钛矿 /
- 第一原理计算 /
- 密度泛函理论 /
- 优化结构
Abstract: When photoelectrochemical cell possessing an anode of TiO₂ was reported, photocatalysis has developed into a major area of intensive investigation. The results of the self-consistent calculations on the anatase phase of TiO₂ was presented. The calculations were performed using the full potential-linearized augmented plane wave method (FPLAPW) in the framework of the density functional theory (DFT). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. Electronic structures were calculated such as band structure and X-ray spectra,etc.
- electronic structure /
- anatase /
- ab initio /
- density functional theory /
- optimized structure

HTML全文

参考文献(1)

[1] Fujishima A, Honda K. Electrochemical photolysis of water at a semiconductor electrode[J]. Nature, 1972,238:37~38 [2] Brilmyer, George H, Fujishima, et al. Photothermal spectroscopy[J]. Analytical Chemistry, 1977, 49(13):2057~2068 [3] Linsebigler A L, Lu G Q, Yates T. Photocatalysis on TiO₂ surfaces:principles, mechanisms, and selected results[J]. Chemical Review, 1995, 95:735~758 [4] Karvinen S, Hirva P, Pakkanen A. Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO₂[J]. Journal of Molecular Structure (Theochem), 2003, 626:271~277 [5] Wimmer E, Krakauer H, Weinert M, et al. Full-potential self-consistent linarized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O₂ molecule[J]. Physical Review B, 1981, 24:864~875 [6] Weinert M, Wimmer E, Freeman A J. Total-energy all-electron density functional method for bulk solids and surfaces[J]. Physical Review B, 1982, 26:4571~4578 [7] Yu R, Krakauer H, Singh D. Equilibrium geometry and electronic structure of the low-temperature W(001) surface[J]. Physical Review B, 1991, 45:8671~8678 [8] Mannstadt W, Freeman A J. Dynamical and geometrical aspects of NO chemisorption on transition metals:Rh, Pd, and Pt[J]. Physical Review B, 1997, 55:13298~13302 [9] Asahi R, Taga Y, Mannstadt W, et al. Electronic and optical properties of anatase TiO₂[J]. Physical Review B, 2000, 61:7459~7465 [10] Fahmi A, Minot C, Silvi B, et al. Theoretical analysis of the structures of titanium dioxide crystals[J]. Physical Review B, 1993, 47:11717~11723 [11] Beltrán A, Sambrano J R, Calatayud M, et al. Static simulation of bulk and selected surfaces of anatase TiO₂[J]. Journal of Surface Sciety,2001, 490:116~124 [12] Mikami M, Nakamura S, Kitao O, et al. First-principles of titanium dioxide:rutile and anatase[J]. Japanese Journal of Applied Physics, 2000, 39:847~850 [13] Burdett J K, Hughbanks T, Miller G J, et al. Structural electronic relationships in inorganic solids:powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K[J].Journal of American Chemical Society, 1987,109:3639~3646 [14] Horn M, Schwerdtfeger C F, Meagher E P. Refinement of the structure of anatase at several temperatures[J]. Z Kristalloger, 1972, 136:273~281 [15] Mo S D, Ching W Y. Electronic and optical properties of three phases of titanium dioxide:rutile, anatase, and brookite[J]. Physical Review B, 1995, 51:13023~13032 [16] Perdew J P, Levy M. Physical content of the exact kohn-sham orbital energies:band gaps and derivative discontinuities[J]. Physical Review Letters, 1983, 51:1884~1887 [17] Stampfl C, Van de Walle C G. Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation[J]. Physical Review B, 1999, 59:5521~5535 [18] Tang H, Berger H, Schmid P E, et al. Photoluminescenece in TiO₂ anatase single crystals[J]. Solid State Communication, 1993, 87:847~850 [19] Sanjinés R, Tang H, Berger H, et al. Electronic structure of anatase TiO₂ oxide[J]. Journal of Applied Physic, 1994, 75:2945~2951

施引文献

资源附件(0)

访问统计