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Infrared-active optical phonons in LiFePO4 single crystals

Journal Article · · Journal of Applied Physics
DOI:https://doi.org/10.1063/1.4995282· OSTI ID:1425022
 [1];  [2];  [3];  [4];  [1];  [1];  [5];  [6];  [3]
  1. New Jersey Inst. of Technology, Newark, NJ (United States)
  2. Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Stony Brook Univ., NY (United States)
  5. Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)
  6. Univ. of Cambridge (United Kingdom)
+ Show Author Affiliations
Infrared-active optical phonons were studied in olivine LiFePO4 oriented single crystals by means of both rotating analyzer and rotating compensator spectroscopic ellipsometry in the spectral range between 50 and 1400 cm-1. 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 FePO4 crystal were measured from the delithiated ab-surface of the LiFePO4 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 LiFePO4 and FePO4.
Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; AC02-98CH10886; FG02-07ER46382; SC0001294; SC0012704
OSTI ID:
1425022
Alternate ID(s):
OSTI ID: 1772905
OSTI ID: 1372950
Report Number(s):
BNL-200004-2018-JAAM
Journal Information:
Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 4 Vol. 122; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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