Full-potential electronic structure of Ti2AlC and Ti2AlN -: art. no. 113104

Electronic structures of the hexagonal Ti2AlC and Ti2AlN compounds with Cr2AlC-type structure calculated within the full-potential linearized augmented plane-waves formalism are presented. Geometrical optimization of the unit cell are in good agreement with experimental data. The analysis of the site and momentum projected densities of states shows that bonding is due to Ti d-C p (or Ti d-N p) and Ti d-Al p hybridizations. It is found that the intensity of the total density of state at Fermi level is higher for Ti2AlN that has also a higher electrical conductivity. Results are compared to a recent work by Zhou and Sun(1) who assume a different crystal structure.