کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5373456 | 1504218 | 2015 | 6 صفحه PDF | دانلود رایگان |
- Identified unstable chemical bonding between Fe-O1 and Fe-O2 during delithiation.
- Demonstrated fundamental role of Fe-O3 chemical bonding on conductivity of LiFePO4.
- Hopping process can be described by the calculation of polarization of a charged supercell.
The electronic structure and chemical bonding of LiFePO4 were calculated using maximally-localized Wannier functions within the framework of the first-principles method. Comparison of the shifts in Wannier centers between LiFePO4 and delithiated reference (FePO4)r structures demonstrated the unstable chemical bonding of Fe-O1 and Fe-O2 during delithiation. The contribution of each orbital to the small-polaron polarization field was discussed in detail. The small polaron hopping is accompanied by a very small polarization field with the value of 0.049Â C/m2. Results of our calculations showed that the chemical bonding of Fe-O3 has an important function in the low-temperature conductivity of LiFePO4.
Journal: Chemical Physics - Volume 446, 13 January 2015, Pages 1-6