Abstract
We investigate polaron formation in olivine LiMnPO4, LiFePO4, LiCoPO4 and LiNiPO4 using a combination of first principles calculations and experimental XPS spectra. We determine that details of the electronic structure near the Fermi energy, relevant to localization of a hole polaron, are not accurately captured using the standard GGA+U methodology and require a hybrid functional approach. We show that polaron formation is possible in all but the Ni-based compound and discuss the possibility of an electronic instability caused by electron withdrawal during delithiation caused by oxygen evolution.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
