First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe, Co, Ni, Mo and W) compounds

First principles calculations are performed to study the stability, electronic and structural properties of X₂B (X = Cr, Mn, Fe, Co, Ni, Mo and W). The calculated cohesive energy and formation enthalpy of these compounds both have negative values, which indicate that they are thermodynamically stable structures. The ground states of Cr₂B and Mn₂B are anti-ferromagnetic; Fe₂B and Co₂B are ferromagnetic; Ni₂B, Mo₂B and W₂B are paramagnetic. The calculated local magnetic of Fe₂B is 1.962μ_B/Fe, and for Co₂B is 1.182μ_B/Co. They are comparable to the values of Fe₃B (1.97μ_B/Fe) and Co₃B (1.18μ_B/Co), but smaller than pure Fe and Co. The observed magnetic behaviors of X₂B compounds can be explained by Stoner’s model. Two main peaks are observed in the calculated PDOS (partial density of states) of these compounds (P1 and P2). P1 is caused by strong covalent X–B bonds and P2 is attributed to metallic X–X bonds.