稀土掺杂板钛矿相TiO_2第一性原理研究  

First Principles Calculations of Rare-earth Doped TiO_2

作　　者：赵效勇[1] 宋绵新[1] 边亮[2] 周天亮[3] 王东冬[1] 

机构地区：[1]西南科技大学材料科学与工程学院,四川绵阳621010 [2]中国工程物理研究院化工材料研究所,四川绵阳621010 [3]北京科技大学材料学院,北京100018

出　　处：《西南科技大学学报》2010年第2期1-6,共6页Journal of Southwest University of Science and Technology

基　　金：国防基础研究项目(A3120080126);四川省教育厅重点项目(2006A099)

摘　　要：基于第一性原理,以板钛矿相TiO2、稀土/板钛矿相TiO2原胞为基本模型,利用MS4.0软件的castep模块结合ATK软件计算了17种稀土/板钛矿相TiO2的态密度、晶体能、能隙等参数。结果表明:除Sc、Y外,其余稀土元素均有利于降低板钛矿相TiO2的能隙,其与4 f电子结构相对应。Sc和Y利于降低板钛矿相TiO2的晶体能,其利于降低合成所需能量。Based on first principles, brookite TiO2, RE / brookite TiO2 cell as the basic model, using the module of castep in software MS4.0 combining with software ATK, this paper calculated the state density, crystal energy, energy gap and other parameters of 17 kinds of rare earth / brookite TiO2. The results show that, with the exception of Sc and Y, other rare earth elements are conducive to reduce the energy gap of brookite TiO2, corresponding to the 4 f electronic structure. Sc and Y are conducive to reduce the crystal energy of brookite TiO2, which is conducive to reduce the energy in synthesis.

关 键 词：板钛矿 稀土 第一性原理 晶体能 

分 类 号：O614.411[理学—无机化学] O4-39[理学—化学]