Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation
Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation
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通过第一性原理计算磷酸橄榄石 LiCoPO4 中的锂位和金属位离子掺杂
DOI：
10.1088/0256-307x/26/3/038202
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发表时间：
2009-03-01
影响因子：
3.5
通讯作者：
Zhao Yan-Ming
中科院分区：
文献类型：
--
作者：
Lin Zhi-Ping;Zhao Yu-Jun;Zhao Yan-Ming
我们用第一性原理研究了LiCoPO_4掺杂LiCoPO_4的晶体结构、电子结构以及Li位(由Na和Cr掺杂)和金属位(由等价镍、锌、钙、镁、锰和等价铜、铝、铟、钼和锆掺杂)的平均插入电压。结果表明，Li位掺杂和金属位掺杂都可以减小材料在Li提取/再插入过程中的体积变化。在Li位掺杂的金属会阻碍Li离子的扩散。异价过渡金属掺杂将在能带中引入缺陷能级。它会影响电导插入电压。
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.