Abstract
The 3D ternary LiFeO2 compound, which could serve as the cathode material in Li+-based batteries, exhibits an unusual lattice symmetry, band structure, charge and spin density distribution, and density of states. The essential properties are fully explored through the first-principles method. In the delicate calculations and analyses, the main features of the atom-dominated electronic energy spectrum, space-charge distributions, and atom-/orbital-projected density of states are sufficient to identify the critical multi-orbital hybridizations of the chemical bonds. This system possesses a large indirect gap of Eg = 1.9 eV. There exist a lot of significant covalent bonds, with an obvious non-uniformity and anisotropy. In addition, spin-dependent magnetic configurations are obviously present in this compound. The theoretical framework could be developed to investigate the important features of anode and electrolyte materials related to lithium oxide compounds.
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.
