Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study
The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.
A.E. Merad and M.B. Kanoun, "Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study", Materials Science Forum, Vol. 609, pp. 239-242, 2009