Structure of V2AlC studied by theory and experiment

Abstract

We have studied V2AlC (space group P63∕mmc, prototype Cr2AlC) by ab initio calculations. The density of states (DOS) of V2AlC for antiferromagnetic, ferromagnetic, and paramagnetic configurations have been discussed. According to the analysis of DOS and cohesive energy, no significant stability differences between spin-polarized and non-spin-polarized configurations were found. Based on the partial DOS analysis, V2AlC can be classified as a strongly coupled nanolaminate according to our previous work [Z. Sun, D. Music, R. Ahuja, S. Li, and J. M. Schneider, Phys. Rev. B 70, 092102 (2004)]. Furthermore, this phase has been synthesized in the form of thin films by magnetron sputtering. The equilibrium volume, determined by x-ray diffraction, is in good agreement with the theoretical data, implying that ab initio calculations provide an accurate description of V2AlC.