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

ABSTRACT: 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 struc

SUBMITTER: Zhang Y

PROVIDER: S-EPMC9059509 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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

OmicsDI is part of the ELIXIR infrastructure

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

OmicsDI is part of the ELIXIR infrastructure

Tweets

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