Study of electronic structure and elastic properties of transition metal and actinide carbides

Abstract

We study the systematics of the electronic structures of the carbides of the transition series Sc, Ti, V, Zr and Hf and the actinides U and Th using the tight-binding linear muffin-tin orbitals method (TB-LMTO). The densities of states, charge distribution and energy bands are studied in the lowest energy configuration. Changes in the bonding configurations and the equations of state are also compared as we go from 3d Ti to 5d–4f Hf. For the actinide carbides, the f-states have features rather different from the 3d–5d transition metal carbides. Similar studies are made on these carbides.