Chemical bonding and pseudogap formation in D022- and L12-structure (V, Ti)Al3

Abstract To obtain a rigorous definition of the chemical bonds in binary transition-metal aluminides, topological analyses were performed for VAl 3 and TiAl 3 in the D0 22 and L1 2 structures. The analyses were based on the valence charge densities calculated with the ab initio density functional theory. To better understand the formation mechanism of the pseudogap in these compounds, the band structure, the density of states (DOS) and the band decomposed charge density (BDCD) were calculated. The topological analyses reveal that the interactions between the ( V , Ti) and Al atoms are all pure shared-shell interactions, the bonds are covalent and clearly have π-bond character. The study of the band structure, DOS and BDCD shows that the formation of the pseudogap is due to the crystal field energy splitting of the ( V , Ti)-3d orbitals combined with the inter-unit-cell orbital interaction.