Citation: ZHU Yan-Rong, XIE Ying, YI Ting-Feng, ZENG Yuan-Yuan, ZHU Rong-Sun. Electronic Structure of LiMnPO4 Positive-Electrode Material for Lithium-Ion Battery[J]. Chinese Journal of Inorganic Chemistry, ;2013, 29(3): 523-527. doi: 10.3969/j.issn.1001-4861.2013.00.119
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The electronic structure of LiMnPO4 positive electrode material for lithium ion battery was calculated by the first principles method based on the density functional theory (DFT). The calculated results demonstrate that the change for the atomic populations of O and P is slight, and the transfer of electrons to the metal atoms is obviously strengthened after the intercalation of Li+ ions. There is a weak interaction between Li+ ions and O2- ions, and the obtained electric charge of oxygen atom reduces, and then the atomic population decreases after deintercalation of Li+ ions. As a result, lithium element exists in the LiMnPO4 positive electrode material mainly in form of ions. In the LiMnPO4 and MnPO4, Mn atoms have magnetic properties, and the magnetic moment values are 4.78μB and 3.84μB, respectively. However, the magnetic properties of the rest atoms approximate to zero. For oxygen anion, with negative charge, and P and Mn is positive ion. There is an effective overlap between O2p, P3s, P3p orbits and Mn3d, O2p orbits, and then forms the covalent bonds. During the discharge, the electrons enter the positive electrode from external circuit, and most of the electrons mainly fill in the Mn atoms.
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