中文摘要：

基于考虑了Fe-3d电子间的库仑作用U和交换作用J的GGA＋U方案,应用第一性原理计算系统研究了LiFePO4的晶格动力学性质.我们计算并分析了玻恩有效电荷张量、布里渊区中心的声子频率和声子色散曲线.玻恩有效电荷张量显示各向异性,佐证了LiFePO4中锂离子沿一维通道[010]方向迁移的机理.布里渊区中心点声子频率的计算值和相应的实验结果符合得比较好.

英文摘要：

Lattice dynamical properties of LiFePO4 were studied using first principles density functional theory taking into account the on-site Coulomb interaction within the GGA ＋ U scheme. The Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves were calculated and analyzed. The Born effective charge tensors exhibit anisotropy,which gives an indirect evidence for the one-dimensional Li migration tunnel along the [010]direction in LiFePO4,which has been proposed by other theoretical calculations and experimental observations. The calculated phonon frequencies at the Г point of the Brillouin zone agree well with the available experimental results.