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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Effect of transition metals doping on the structural and electronic properties of LiMnPO4: spin density functional investigation
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Effect of transition metals doping on the structural and electronic properties of LiMnPO4: spin density functional investigation

机译：过渡金属掺杂对LiMnPO4结构和电子性质的影响：旋转密度函数调查

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摘要

Spin density functional theory using the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA + U) is used to analyze the electronic properties and improvement in electronic conductivity of LiMnPO4 doped with various transition metals. The dopants modify the lattice constants and volumes. The total and partial density of states highlight that the formation of impurity states is induced inside the edge of the conduction bands, thus reducing the band gap of LiMnPO4 and improving the electro-conductive properties. Transition metal doping demonstrates the enhancement of lithium insertion potential with respect to LiMnPO4, showing the advance in the energy storage density. Cr doping in LiMnPO4 demonstrates the enhancement of the cathode performance because of the volumetric expansion, narrow band gap and high Li insertion potential. Finally, these results convey a valuable agenda for the future optimization of transition-metal doped LiMnPO4 cathode materials for next-generation lithium batteries.
机译：使用PERDEW-Burke-ERNZERHOF广义梯度近似（GGA + U）的自旋密度泛函理论用于分析电子性质，并用各种过渡金属掺杂的LIMNPO4的电子电导率的改进。掺杂剂修改晶格常数和体积。状态的总密度突出显示杂质状态的形成在导通带的边缘内，从而降低了LiMnPO4的带隙并改善了导电性能。过渡金属掺杂表明锂插入电位相对于LiMnPO4的增强，示出了能量储存密度的前进。 Limnpo4中的CR掺杂表明，由于体积的膨胀，窄带隙和高LI插入电位，因此展示了阴极性能的增强。最后，这些结果为未来的过渡金属掺杂Limnpo4阴极材料提供了一个有价值的议程，用于下一代锂电池。

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