尖晶石锰酸锂的第一性原理计算

应用基于全势缀加平面波方法（Full LineAugmented 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Mn204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原予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射线衍射对竞放电过程的尖晶石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4．05V，和实验结果相吻合。

First Principle Investigation on Spinel LiMn2O4

First principle method based on Full line augmented plane wave(FLAPW) was used to investigate the spinel LiMn_2O_4 and associated full Li-extracted Mn_2O_4 compounds.The structures of LiMn_2O_4,Mn_2O_4 and body centred cubic Li were optimized.The changes of the lattice parameters and O occupancies between LiMn_2O_4 and Mn_2O_4 agree with experimental results.The calculated X-rays patterns of Li_xMn_2O_4(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 LiMn_2O_4 is 4.05 V,which is coincident with experimental results.