Ab-initio study of olivine cathode material: Structural, magnetic and electronic properties of native and yttrium doped LiFePO4

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry Pub Date : 2025-09-22 DOI:10.1016/j.rechem.2025.102719

Iffer El Abadila, Mustapha Elansary, Ahmani Ferdi Chouaib, Belaiche Mohammed

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Abstract

Experimental studies showed the beneficial influence of Yttrium doping on the electrochemical performance of lithium Iron phosphate (LiFePO₄) cathode materials. To understand the origin of such improvement, first-principal calculation with the Full Potential Linear Augmented Plane Wave (FP-LAPW) method have been performed to investigate the stability, electronic structure and magnetic properties of native and Yttrium doped LiFePO₄. It is found that Yttrium prefers occupying Fe sites and leads to the creation of additional density of states in the conduction band, thus improving the material's conduction properties. The magnetic ground state of native LiFePO₄ is found to be consistent with antiferromagnetic interactions between the two nearest Fe²⁺ ions in adjacent layers due to the Fe – O – Fe super exchange interactions. The corresponding exchange parameter is calculated to be

J_{1} = - 0.574 meV

which is in good agreement with the experimental value of

J_{1} = - 0.662 meV

determined from fitting the spin-wave dispersion data of a single-crystal LiFePO_4.

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橄榄石正极材料的从头算研究：原生和掺钇LiFePO4的结构、磁性和电子性能

实验研究表明，钇掺杂对磷酸铁锂（LiFePO4）正极材料的电化学性能有有益影响。为了了解这种改进的原因，我们利用全电位线性增强平面波（FP-LAPW）方法进行了第一主计算，研究了原生和掺钇LiFePO4的稳定性、电子结构和磁性能。研究发现，钇更倾向于占据铁的位置，并导致在导带中产生额外的态密度，从而改善了材料的导电性能。发现原生LiFePO4的磁性基态与相邻层中最近的两个Fe2+离子之间由于Fe - O - Fe超交换相互作用而产生的反铁磁相互作用一致。计算得到相应的交换参数J1=−0.574meV，与拟合单晶LiFePO4自旋波色散数据得到的J1=−0.662meV实验值吻合较好。

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