尖晶石锰酸锂的第一性原理计算  

First Principle Investigation on Spinel LiMn_2O_4

作　　者：黄松涛[1] 曹松[1] 储茂友[1] 沈剑韵[1] 

机构地区：[1]北京有色金属研究总院,北京100088

出　　处：《稀有金属》2006年第3期277-281,共5页Chinese Journal of Rare Metals

基　　金：国家自然科学基金资助项目(50472088)

摘　　要：应用基于全势缀加平面波方法(Full Line Augmented Plane Wave,FLAPW)的第一性原理计算软件Wien2K,对尖晶石LiMn2O4和其理想脱锂终点Mn2O4化合物进行了研究。优化得到了二者及体心立方相Li的晶体结构,脱锂前后晶格参数以及O原子占位的变化规律和实验结果相一致;采用Rietveld方法计算了脱锂前后LixMn2O4的理论X射线衍射图谱,二者之间的变化规律,和采用同步X射线衍射对充放电过程的尖晶石LiMn2O4结构进行分析得到结果相一致;理论预测了LiMn2O4的平均放电电压为4.05 V,和实验结果相吻合。First principle method based on Full line augmented plane wave （FLAPW） was used to investigate the spinel LiMn2O4 and associated full Li-extracted Mn2O4 compounds. The structures of LiMn2O4, Mn2O4 and body centred cubic Li were optimized. The changes of the lattice parameters and O occupancies between LiMn2O4 and Mn2O4 agree with experimentalresults. The calculated X-rays patterns of LixMn2O4（x = 0, 1） with Rietveld method are consistent with experimental results of situ synchrotron X-ray diffraction investigations. Our calculations show that the average discharge voltage of spinel LiMn2O4 is 4.05 V, which is coincident with experimental results.

关 键 词：尖晶石锰酸锂 第一性原理 相结构 放电电压 

分 类 号：TM911[电气工程—电力电子与电力传动]