...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical chemistry chemical physics: PCCP >Magnetism in olivine-type LiCo1-xFexPO4 cathode materials: bridging theory and experiment
【24h】

Magnetism in olivine-type LiCo1-xFexPO4 cathode materials: bridging theory and experiment

机译：橄榄石型LiCo1-xFexPO4正极材料的磁性：桥接理论和实验

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In the current paper, we present a non-aqueous sol-gel synthesis of olivine type LiCo1-xFexPO4 compounds (x = 0.00, 0.25, 0.50, 0.75, 1.00). The magnetic properties of the olivines are measured experimentally and calculated using first-principles theory. Specifically, the electronic and magnetic properties are studied in detail with standard density functional theory (DFT), as well as by including spin-orbit coupling (SOC), which couples the spin to the crystal structure. We find that the Co2+ ions exhibit strong orbital moment in the pure LiCoPO4 system, which is partially quenched upon substitution of Co2+ by Fe2+. Interestingly, we also observe a non-negligible orbital moment on the Fe2+ ion. We underscore that the inclusion of SOC in the calculations is essential to obtain qualitative agreement with the observed effective magnetic moments. Additionally, Wannier functions were used to understand the experimentally observed rising trend in the Neel temperature, which is directly related to the magnetic exchange interaction paths in the materials. We suggest that out of layer M-O-P-O-M magnetic interactions (J(perpendicular to)) are present in the studied materials. The current findings shed light on important differences observed in the electrochemistry of the cathode material LiCoPO4 compared to the already mature olivine material LiFePO4.
机译：在本文中，我们提出了橄榄石型LiCo1-xFexPO4化合物（x = 0.00、0.25、0.50、0.75、1.00）的非水溶胶-凝胶合成方法。橄榄石的磁性是通过实验测量的，并使用第一性原理进行了计算。具体而言，使用标准密度泛函理论（DFT）以及通过包括将自旋耦合到晶体结构的自旋轨道耦合（SOC）来详细研究电子和磁性。我们发现，Co2 +离子在纯LiCoPO4系统中表现出很强的轨道矩，在Co2 +被Fe2 +取代后会部分淬灭。有趣的是，我们还观察到Fe2 +离子上的轨道力矩不可忽略。我们强调，在计算中包括SOC对于获得与观测到的有效磁矩的定性一致性至关重要。此外，使用Wannier函数来了解实验观察到的Neel温度的上升趋势，这与材料中的磁交换相互作用路径直接相关。我们建议在研究的材料中存在M-O-P-O-M层间的磁性相互作用（J（垂直于））。当前的发现揭示了与已经成熟的橄榄石材料LiFePO4相比，在阴极材料LiCoPO4的电化学中观察到的重要差异。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号