Quasi-ab initio study on the structure and Curie temperature for Nd2Co17-xVx and (Nd1-xErx)(2)Co15.5V1.5

摘要

The compounds Nd2Co17-xVx and (Nd1-xErx)(2)Co15.5V1.5 with the rhombohedral Th2Zn17-type structure have been simulated by using a series of quasi-ab initio inter-atomic potentials. The computed lattice constants of Nd2Co17-xVx and (Nd1-xErx)(2)Co-15.5V(1.5) are in good agreement with experiment. The site preference of V atoms is also evaluated and the order is found to be 6c, 18f, 18h and 9d, and the decrease of the Curie temperature of Nd2Co17-xVx with increasing concentration of V is explained qualitatively. All the above results indicate that the inter-atomic potentials are valid for studying the structural properties of these kinds of anisotropic materials.