摘要We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site (by Na and Cr) and metal-site (by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr) doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage.
Abstract：We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site (by Na and Cr) and metal-site (by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr) doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage.
(Theory of crystal structure, crystal symmetry; calculations and modeling)
引用本文:
LIN Zhi-Ping;ZHAO Yu-Jun;ZHAO Yan-Ming. Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation[J]. 中国物理快报, 2009, 26(3): 38202-038202.
LIN Zhi-Ping, ZHAO Yu-Jun, ZHAO Yan-Ming. Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation. Chin. Phys. Lett., 2009, 26(3): 38202-038202.
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