Theoretical study on the structural properties for (La1-xRx)2Co17-yTiy (R = Sm, Nd)

This work offers a study of the structural stability of La2Co17-xTix and (La1-xRx)2Co17-yTiy (R = Sm, Nd) compounds by the inverted ab initio potentials. The Ti atoms substitute for Co without changing the crystal symmetry and preferentially occupy the 6c site. The calculated lattice constants coincide quite well with experimental values. Moreover, the relaxed structure together with the site preference of the Ti atoms substituting for Co or the R atoms substituting for La could give a simple explanation for the variation behavior of Curie temperature. All the results indicate that the potentials are valid for studying the structural properties of the intermetallics