Ab initio calculations and experimental determination of the structure of Cr2AlC

We have calculated the equilibrium volume and the density of states (DOS) of Cr2AlC for antiferromagnetic (AFM), ferromagnetic (FM) and paramagnetic (PM) configurations by ab initio total energy calculations. Based on a comparison of the cohesive energies as well as the DOS for all three magnetic configurations we have identified the FM configuration to be metastable. Furthermore, we report the structural characterization of polycrystalline Cr2AlC thin films grown by magnetron sputtering. Our calculated interplanar distances and equilibrium volume for the PM and AFM configurations are in good agreement with Our experiment. The charge density distribution suggests that the chemical bonding between Cr and C in Cr2AlC is very similar to the one in cubic CrC. (C) 2004 Elsevier Ltd. All rights reserved.