First-principles investigation into structural and magnetic properties of binary graphite 3d-transition metal intercalated compounds (XC6; X = Cr, Mn, Fe)

We investigated structural optimization of stage-1 binary graphite 3d-transition metal intercalated compounds (XC6; X = Cr, Mn, Fe) using the spin-polarized density functional theory. Total energy calculations show that CrC6 and FeC6 prefer rhombohedral (R-3m) crystalline structures, while MnC6 prefer hexagonal (P63/mmc) crystalline structure. The ground state structures of CrC6, MnC6 and FeC6 are metallic. The magnetic moments of ground state structures of MnC6 and FeC6 are 1.01 and 1.70 μB respectively, while that of CrC6 is nearly zero.