Electronic structure and magnetism in the layered LiFeO2: DFT+U calculations

I report calculations of the electronic structure of α-NaFeO2-type form layered LiFeO2 in the general gradient approximation (GGA) and GGA+U with two popular correlation exchange flavors (PBE and BLYP). I self-consistently calculated the coulomb repulsion U for the Fe atom in this compound and found, using PBE+U (6.04 eV) model, agreement between my description of the magnetic structure and experimental results. Also, I classify α-NaFeO2-type rhombohedral structure LiFeO2 as a p-d charge-transfer semiconductor and the partially and totally Li removed compounds of this structure as metallic where electrons around the Fermi level are those of O2p orbitals.