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.
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