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<p>Tailored strain engineering in olivine LiMnPO₄ cathodes is a promising route to overcome the intrinsic limitations of this material, namely low electronic conductivity and suboptimal voltage compared with LiFePO₄, while keeping its structural and thermal stability. The present work evaluate the LiMnPO₄ strain-dependent behavior of open-circuit voltage (OCV), gravimetric energy density, electronic band structure, and charge density distribution. The results reveal that the OCV varies from 4.327&#xa0;V to 4.455&#xa0;V, with corresponding energy densities ranging from 757.2 to 779.6 Wh/kg, outperforming standard references. Spin-polarized band structure analysis confirms semiconductor behavior, with band gaps ranging from 3.18 to 3.32&#xa0;eV. Charge density maps along the [100], [010], and [001] directions show that compressive strain improves orbital overlap and charge localization, while tensile strain promotes delocalization and Li⁺ mobility. Such findings demonstrate that strain engineering is one of the strategies for simultaneously adjusting voltage, conductivity, and redox kinetics in LiMnPO₄, paving the way for high electrochemical performances and mechanically stable/adaptable cathode materials.</p>

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Tailored strain engineering of olivine LiMnPO4 cathode: enhancing voltage, energy density, and electronic structure for advanced Li-ion batteries

  • 期刊论文

  • 发表日期：

    2026年6月20日

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  • Redouan El Khalfaouy,
  • Alae Elabed

摘要

Tailored strain engineering in olivine LiMnPO₄ cathodes is a promising route to overcome the intrinsic limitations of this material, namely low electronic conductivity and suboptimal voltage compared with LiFePO₄, while keeping its structural and thermal stability. The present work evaluate the LiMnPO₄ strain-dependent behavior of open-circuit voltage (OCV), gravimetric energy density, electronic band structure, and charge density distribution. The results reveal that the OCV varies from 4.327 V to 4.455 V, with corresponding energy densities ranging from 757.2 to 779.6 Wh/kg, outperforming standard references. Spin-polarized band structure analysis confirms semiconductor behavior, with band gaps ranging from 3.18 to 3.32 eV. Charge density maps along the [100], [010], and [001] directions show that compressive strain improves orbital overlap and charge localization, while tensile strain promotes delocalization and Li⁺ mobility. Such findings demonstrate that strain engineering is one of the strategies for simultaneously adjusting voltage, conductivity, and redox kinetics in LiMnPO₄, paving the way for high electrochemical performances and mechanically stable/adaptable cathode materials.