Super-exchange Interaction In LiMn_xFe_1-xPO₄ For Cathode Materials Of Li-ion Batteries

Due to the excellent safety performance and charge-discharge performance of LiFePO₄（LFP）,it has been widely studied as an important cathode materials for lithium-ion batteries.For LFP materials,the introduction of Mn ions to increase the voltage and energy storage of materials is a hot topic that has attracted widespread attention.Our study focus on the calculation of the transition metal（TM）ions arrangement in LiMn_1-xFe_xPO₄（LMFP）material.It is observed that the super-exchange interaction could affect the transition metal sequence structure and the magnetic structure in the LMFP material,indicating that the Mn ions tend to have a specific clustering arrangement in the transition metal layer stringed by shared O ions.The magnetic structure presents an overall anti-ferromagnetic structure.Therefore,this study provides an important clue and reference significance for the research methods of the sorting of two-element or multi-element material structure and the design of LMFP material.