| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation |
| LIN Zhi-Ping1,2, ZHAO Yu-Jun1, ZHAO Yan-Ming1 |
| 1Department of Physics, South China University of Technology, Guangzhou 5106402School of Physics, Guangdong University of Technology, Guangzhou 510090 |
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| Cite this article: |
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LIN Zhi-Ping, ZHAO Yu-Jun, ZHAO Yan-Ming 2009 Chin. Phys. Lett. 26 038202 |
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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.
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| Keywords:
82.47.Aa
71.20.-b
71.15.Mb
61.50.Ah
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Received: 26 November 2008
Published: 19 February 2009
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| PACS: |
82.47.Aa
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(Lithium-ion batteries)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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