This study employs a first-principles approach based on density functional theory to analyze the electrochemical and mechanical properties of LiFePO system with Mn, Ti, and N ternary doping. Computational findings reveal a formation energy of −1.98 eV, affirming excellent stability. Doping generates impurity bands, reducing the bandgap to 1.21 eV and enhancing conductivity. Doping significantly improves Li-ion diffusion, increasing the coefficient by 6 orders of magnitude and reducing the energy barrier by 0.35 eV. Moreover, Ti doping induces favorable local structural changes and enhances Li-ion diffusion. Mechanical performance calculations indicate improved stability, toughness, and isotropy. Ternary doping raises de-lithiation voltage, optimizing charge–discharge curves without compromising the capacity of LiFePO, enhancing electrochemical performance.

中文翻译：

---

通过Mn、Ti、N三元掺杂增强LiFePO4正极材料的电化学和机械性能

本研究采用基于密度泛函理论的第一性原理方法来分析锰、钛和氮三元掺杂的 LiFePO 体系的电化学和机械性能。计算结果显示形成能为-1.98 eV，证实了优异的稳定性。掺杂会产生杂质带，将带隙减小至 1.21 eV，并增强电导率。掺杂显着改善了锂离子扩散，使系数提高了 6 个数量级，并将能垒降低了 0.35 eV。此外，钛掺杂会引起有利的局部结构变化并增强锂离子扩散。机械性能计算表明稳定性、韧性和各向同性得到改善。三元掺杂提高了脱锂电压，在不影响LiFePO容量的情况下优化充放电曲线，从而增强电化学性能。