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Energy diagrams of (a) LiCoPO4 and (b) CoPO4 in their experimental (EXP)16 and DFT optimized (OPT) structures, within the GGA+U (Ueff = 5.48 eV) approach. Total energies were calculated for cells in which all Co spins were ferromagnetically (FO) aligned (in either their low (LS) or high (HS) spin state), and on cells in which the HS Co spins were antiferromagnetically (AF) aligned, as reported in a previous magnetic study on these phases.16
