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Re-evaluation of experimental measurements for the validation of electronic band structure calculations for LiFePO4 and FePO4

机译：对LiFePO4和FEPO4验证电子频带结构计算验证的实验测量重新评估

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摘要

Experimental measurements used to validate previous electronic band structure calculations for olivine LiFePO4 and its delithiated phase, FePO4, have been re-investigated in this study. Experimental band gaps of LiFePO4 and FePO4 have been determined to be 6.34 eV and 3.2 eV by electron energy loss spectroscopy (EELS) and UV-Vis-NIR diffusion reflectance spectroscopy, respectively. X-ray photoemission (XPS) and Raman spectroscopy show that the surfaces of very carefully synthesized LiFePO4 display Li-depletion, which affects optical reflectance determinations. Based on these experimental measurements, functionals for density functional theory (DFT) calculations of the electronic properties have been revisited. Overall, electronic structures of LiFePO4 and FePO4 calculated using sX-LDA show the best self-consistent match to combined experimentally determined parameters. Furthermore, the open-circuit voltages of the LiFePO4 half-cell have been interpreted in terms of both Fermi levels and Gibbs free energies, which provides additional support for the electronic band structures determined by this research.
机译：用于验证先前的电子带结构计算的实验测量结果对橄榄石LifePO4及其脱发相，FEPO4已经在本研究中重新研究。的LiFePO 4 4和FePO 4的试验带隙已被确定为是6.34 eV和为3.2eV通过电子能量损失谱（EELS）和紫外 - 可见 - 近红外扩散反射光谱，分别。 X射线照片（XPS）和拉曼光谱表明，非常精细地合成的LiFepo4显示Li-Fepletion，这影响了光学反射率测定。基于这些实验测量，已重新预订用于密度泛函理论（DFT）计算的功能。总体而言，使用SX-LDA计算的LiFePO4和FEPO4的电子结构显示了组合实验确定参数的最佳自我一致匹配。此外，LiFepo4半电池的开路电压已经以费米水平和Gibbs自由能解释，这为通过该研究确定的电子频带结构提供了额外的支持。

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  • 来源
    《RSC Advances》 |2019年第2期|共13页
  • 作者

    Zhang Yin; Alarco Jose A.; Best Adam S.; Snook Graeme A.; Talbot Peter C.; Nerkar Jawahar Y.;

  • 作者单位

    QUT Inst Future Environm Brisbane Qld 4001 Australia;

    QUT Inst Future Environm Brisbane Qld 4001 Australia;

    CSIRO Mfg Private Bag 10 Clayton Vic 3169 Australia;

    CSIRO Mineral Resources Private Bag 10 Clayton Vic 3169 Australia;

    QUT Inst Future Environm Brisbane Qld 4001 Australia;

    QUT Inst Future Environm Brisbane Qld 4001 Australia;

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  • 正文语种 eng
  • 中图分类 化学;
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