TY - JOUR
T1 - First-principles study of lattice dynamics of LiFePO4
AU - Shi, Siqi
AU - Zhang, Hua
AU - Ke, Xuezhi
AU - Ouyang, Chuying
AU - Lei, Minsheng
AU - Chen, Liquan
PY - 2009/10/26
Y1 - 2009/10/26
N2 - Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.
AB - Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.
KW - First-principles calculations
KW - Lattice dynamics
KW - Lithium iron phosphate
UR - https://www.scopus.com/pages/publications/74249100413
U2 - 10.1016/j.physleta.2009.09.014
DO - 10.1016/j.physleta.2009.09.014
M3 - 文章
AN - SCOPUS:74249100413
SN - 0375-9601
VL - 373
SP - 4096
EP - 4100
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 44
ER -