原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2007年
z1期
128-132
,共5页
许芳伟%薛卫东%WANG Ming-xi%SU Rong
許芳偉%薛衛東%WANG Ming-xi%SU Rong
허방위%설위동%WANG Ming-xi%SU Rong
DFT%DOS%diffusion energy barrier
The electronic structure and diffusion energy barriers of Li ions in pure and Mn-doped LiFePO4 have been studied using density functional theory (DFT). The results demonstrate clearly that Fe-O covalent bond is weaker than P-O covalent bond. Pure LiFePO4 has band gap of 0.56 eV and diffusion energy barrier of 2.57 eV for Li ions, while the dopant has small band gap of 0.25 eV and low diffusion energy barrier of 2.31 eV, which indicates that the electronic and ionic conductivity of LiFePO4 have been improved owing to doping.
