Density functional approach to study structural properties and electric field gradients in rare earth materials

We investigated the effect of spin polarization on the structural properties and the electric field gradient (EFG) on Sn, In, and Cd impurities in RSn3 (R = Sm, Eu, Gd) and RIn3 (R = Tm, Yb, Lu) compounds. The calculations were performed self-consistently using the scalar-relativistic full potential linearized augmented plane wave method. The local density approximations and generalized gradient approximation (GGA) without spin polarization and with spin polarization (GGA + SP) to density functional theory were applied. In addition to that we performed some calculations within open core treatment (GGA + open core). It is clearly seen that GGA + SP is successful in predicting the larger lattice parameter and the dramatic drop of EFG for R = (Eu, Yb) relative to other rare-earth compounds. (C) 2004 Published by Elsevier B.V.