Open AccessA first principles study of the lattice dynamics property of LiFePO4
Author(s) -
Xiaogui Xin,
Xiang Chen,
Zhou Jing-Jing,
Siqi Shi
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.028201
Subject(s) - brillouin zone , phonon , condensed matter physics , anisotropy , coulomb , lattice (music) , physics , dispersion (optics) , materials science , quantum mechanics , acoustics , electron
Lattice dynamical properties of LiFePO4 were studied using first principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. The Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves were calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives an indirect evidence for the one-dimensional Li migration tunnel along the [010]direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observations. The calculated phonon frequencies at the Г point of the Brillouin zone agree well with the available experimental results.