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Open Access Publications from the University of California

Infrared-active optical phonons in LiFePO4 single crystals

  • Author(s): Stanislavchuk, TN
  • Middlemiss, DS
  • Syzdek, JS
  • Janssen, Y
  • Basistyy, R
  • Sirenko, AA
  • Khalifah, PG
  • Grey, CP
  • Kostecki, R
  • et al.

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Infrared-active optical phonons were studied in olivine LiFePO oriented single crystals by means of both rotating analyzer and rotating compensator spectroscopic ellipsometry in the spectral range between 50 and 1400 cm . The eigenfrequencies, oscillator strengths, and broadenings of the phonon modes were determined from fits of the anisotropic harmonic oscillator model to the data. Optical phonons in a heterosite FePO crystal were measured from the delithiated ab-surface of the LiFePO crystal and compared with the phonon modes of the latter. Good agreement was found between experimental data and the results of solid-state hybrid density functional theory calculations for the phonon modes in both LiFePO and FePO . 4 4 4 4 4 -1

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