Open AccessAntisite defect of LiFePO4: A first-principles study
Author(s) -
张华,
唐元昊,
周薇薇,
李沛娟,
施思齐
Publication year - 2010
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.59.5135
Subject(s) - ionic bonding , materials science , density functional theory , ionic conductivity , diffusion , coulomb , olivine , condensed matter physics , chemical physics , ion , computational chemistry , chemistry , thermodynamics , mineralogy , physics , nuclear physics , electrode , organic chemistry , electrolyte , electron
The antisite defect, electronic conductivity and ionic dynamic properties of LiFePO4 have been investigated using first-principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. Results indicate the Li/Fe exchange defect is the most preferred to occur in LiFePO4, which causes the Fe—O bond length to change in the direction favoring the formation of Li+ diffusion channels, hence improving the ionic dynamic properties of the olivine LiFePO4.