Full-relativistic calculation of electronic structure of Zr2AlC and Zr2AlN

We have employed a full-relativistic version of an all-electron full-potential linearized-augmented plane-wave method in the local density approximation to investigate the electronic structure of nanolaminate Zr2AlX (X=C and N). The Zr 4d electrons are treated as valence electrons. We have investigated the lattice parameters, bulk moduli, band structures, total and partial densities of states and charge densities. It is demonstrated that the strength and electrical transport properties in these materials are principally governed by the metallic planes.