The development of new cathode materials with high capacity, good stability, and high safety is important for the future improvement of Li batteries. LiFeBO₃ is considered to be a type of promising electrode materials for Li-ion batteries due to its low cost, high theoretical capacity of 220 mAh/g (about 30% larger than that of LiFePO₄), low toxicity, and small volume change of 2% during the Li⁺ reversible extraction/insertion process. However, its electronic conductivity and rate performance still need further improvement. To optimize the performance of the LiFeBO₃, Mn, Cr, and Ni doping at Fe site have been studied experimentally, while the effect of minor addition of 3d transition metals on the electronic structure of LiFeBO₃ is rarely investigated. Thus, density functional theory calculations corrected by on-site Coulomb interactions have been conducted to study the crystal structure and electronic property of the LiFe_1−xM_xBO₃ (M = Mn, Co, and Ni) electrode systems. The results indicate that the coordination geometry about Fe in LiFeBO₃ is a distorted trigonal bipyramid with a distortion which can be attributed to a Jahn-Teller effect. The band gap energy of LiFeBO₃ is calculated to be 3.40 eV, which is in reasonable agreement with the previously computed values. The doping at Fe site with Mn cannot reduce the distortion of Jahn-Teller effect, whereas Co doping intensifies Jahn-Teller distortion of the FeO₅ trigonal bipyramid in LiFeBO₃. Ni substitution is predicted to be able to introduce impurity levels, and the Jahn-Teller distortion degree of the trigonal bipyramid decreased from 11.9 of the FeO₅ to 8.7% of the NiO₅. Thus, Ni doping is expected to increase stability and the electronic conductivity of the LiFeBO₃ structure.

具有高容量，良好稳定性和高安全性的新型正极材料的开发对于锂电池的未来改进非常重要。LiFeBO ₃具有低成本，高理论容量220 mAh / g（比LiFePO ₄大约30％），低毒性和体积变化小等优点，被认为是锂离子电池的一种有前景的电极材料。在Li ⁺可逆萃取/插入过程中的浓度为2％。但是，其电导率和速率性能仍需要进一步改善。为了优化LiFeBO ₃的性能，已通过实验研究了Fe部位的Mn，Cr和Ni掺杂，同时少量添加3d过渡金属对LiFeBO的电子结构的影响₃很少被调查。因此，已经进行了通过现场库仑相互作用校正的密度泛函理论计算，以研究LiFe _{1- x} M _x BO ₃（M = Mn，Co和Ni）电极系统的晶体结构和电子性能。结果表明，LiFeBO ₃中有关Fe的配位几何是扭曲的三角双锥，其畸变可归因于Jahn-Teller效应。LiFeBO ₃的带隙能计算得出的电压为3.40 eV，与先前计算的值在合理范围内一致。Mn在Fe位点的掺杂不能减少Jahn-Teller效应的畸变，而Co掺杂会增强LiFeBO _3中FeO ₅三角双锥体的Jahn-Teller畸变。据预测，Ni取代能够引入杂质水平，并且三角形双锥体的Jahn-Teller变形度从FeO _5的11.9降低到NiO _5的8.7％。因此，预期Ni掺杂会增加LiFeBO ₃结构的稳定性和电子导电性。