| LDA和GGA泛函优化锐钛矿相TiO2结构比较 |
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| 引用本文： | 琚行松,赵红丽.LDA和GGA泛函优化锐钛矿相TiO2结构比较[J].唐山师范学院学报,2010,32(2):7-10. |
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| 作者姓名： | 琚行松 赵红丽 |
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| 作者单位： | 1. 唐山师范学院,化工新材料与技术研究所,河北,唐山,063000
2. 唐山师范学院,化工新材料与技术研究所,河北,唐山,063000;唐山师范学院化学系,河北,唐山,063000 |
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| 基金项目： | 唐山市科学研究与发展计划项目 |
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| 摘 要： | 采用CASTEP软件对LDA（CA—PZ）泛函和GGA泛函（包括PW91、PBE、RPBE、WC）优化锐钛矿相TiO2结构进行了比较。结果表明WC泛函得到的结果偏差最小，最接近于真实晶体的情况；其优化过程波动性最小，收敛最快、优化效率最高。LDA优化的结果较真实值普遍偏低，和通常的认为一致。除了WC外，GGA泛函优化的结果较真实值普遍偏高，而且较LDA更偏离真实值，其优化过程收敛性和优化效率也不如LDA。
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| 关 键 词： | 锐钛矿相氧化钛 结构优化 广义梯度近似 局域密度近似 |
Comparative Studies on Geometry Optimization of Anatase Titania Implemented by LDA and GGA Functionals |
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| JU Xing-song,ZHAO Hong-li.Comparative Studies on Geometry Optimization of Anatase Titania Implemented by LDA and GGA Functionals[J].Journal of Tangshan Teachers College,2010,32(2):7-10. |
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| Authors: | JU Xing-song ZHAO Hong-li |
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| Institution: | JU Xing-song1,ZHAO Hong-li1,2 (1. New Materials & Technology Research Center of Chemical Engineering,Tangshan Teachers College,Tangshan 063000,China,2. Department of Chemistry,China) |
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| Abstract: | Comparisons of geometry optimization of anatase TiO2 implemented by LDA functional (CA-PZ) and GGA functionals (including PW91, PBE, RPBE, WC) in CASTEP have been made. Results show that geometry parameters from WC are the closest to the experimental ones of the anatase TiO2. In the optimization process by WC the fluctuation in convergence is the smallest, the convergence is the fast, and the optimization efficiency is the highest. Most geometry parameters from LDA functional are less than the experimental ... |
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| Keywords: | anatase titania geometry optimization generalized gradient approximation local density approximation |
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