First-principles study of the structural, magnetic, and electronic properties of LiMBO3 (M = Mn, Fe, Co)

We present a first-principles calculation for the structural, magnetic, and electronic properties of LiMBO3 (M = Mn, Fe, Co). Along the [0 0 1] direction, transition metals shows antiferromagnetic coupling in LiMBO3 of both hexagonal and monoclinic lattices. The calculated magnetic moment of 5μB5μB per formula unit is close to the experimental value. These compounds are semiconductors with band gap of 0.4–2 eV, and with average intercalation voltages of 2–4.8 V.

► We calculate the possible magnetic structure of LiMBO3. ► For monoclinic lattice, it shows the AFM coupling along the [0 0 1] direction when collinear magnetic ordering is considered. ► For h-LiMnBO3, noncollinear chiral AFM coupling in ab-plane is more stable than the collinear AFM along c-direction. ► These compounds are semiconductors with the band gaps of 0.4–2 eV. ► The calculated voltage of 2–4.8 V is in agreement with the experimental value.