Thermodynamical study of Boron doped CeX3 (X=Pd, Rh).

The structural, electronic, thermal, and optical properties of cubic non magnetic CeX3(X=Pd, Rh) compounds which crystallize in the Au3Cu structure have been studied using the projected augmented wave (PAW) method within the density functional theory (DFT) with generalized gradient approximation (GGA) for exchange correlation potential. In this paper we have calculated the band structure which are interpreted using the density of states. The optical properties such as extinction coefficients clearly illustrate the changes in CeX3 due to intercalation of boron. Lattice instability is observed in CePd3B from the calculated dynamical properties. [ABSTRACT FROM AUTHOR]