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First-principles study of lattice dynamics of LiFePO4 |
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| Authors: | Siqi Shi Hua Zhang Chuying Ouyang Minsheng Lei |
| Institution: | a Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China b Renewable Energy Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China c Department of Physics, East China Normal University, Shanghai 200062, China d Department of Physics, Jiangxi Normal University, Nanchang 330022, China |
| Abstract: | Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the 010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations. |
| Keywords: | 82 47 Aa 63 20 D- 31 15 A- |
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