Crystal structures and electronic properties of MC2 (M = Mg, Ca,Sr, Ba) by comparative studies based on ab-initio calculations

摘要

Band structures and electronic properties of MC2 were studied by density functional theory (DFT) calculation. The chemical bonds are admixed with an ionic bond between M2+and 22-and a strong covalent bond in anion clusters. Orbital hybridization effect is much stronger for ions with smaller radius. Relatively flat dispersion relations of band structures are indicated the localized bonding state and population analysis provided further information on this aspect. The results of DOS show the valence band near the EF is all dominated by 2p orbit of carbon atoms and metals play an important role in conduction band.