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This content will become publicly available on July 28, 2018

Title: Infrared-active optical phonons in LiFePO 4 single crystals

Infrared-active optical phonons were studied in olivine LiFePO 4 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 FePO 4 crystal were measured from the delithiated ab-surface of the LiFePO 4 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 4 and FePO 4.
Authors:
 [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)
Publication Date:
Report Number(s):
BNL-200004-2018-JAAM
Journal ID: ISSN 0021-8979
Grant/Contract Number:
SC0012704; AC02-98CH10886; FG02-07ER46382; SC0001294
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 4; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1425022
Alternate Identifier(s):
OSTI ID: 1372950