G. N. Darriba

FLAPW Study of the EFG Tensor at Cd Impurities in In2O3

We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both inequivalent cationic sites in the semiconductor In2O3. Calculations were performed with the FLAPW method, that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host lattice in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments), it is clear that the problem of the EFG at impurities in In2O3 cannot be described by the point-charge model and antishielding factors.

Nuclear quadrupole moment of the {sup 99}Tc ground state

By combining first-principles calculations and existing nuclear magnetic resonance (NMR) experiments, we determine the quadrupole moment of the 9/2{sup +} ground state of {sup 99}Tc to be (-)0.14(3)b. This confirms the value of -0.129(20)b, which is currently believed to be the most reliable experimental determination, and disagrees with two earlier experimental values. We supply ab initio calculated electric-field gradients for Tc in YTc{sub 2} and ZrTc{sub 2}. If this calculated information would be combined with yet to be performed Tc-NMR experiments in these compounds, the error bar on the {sup 99}Tc ground state quadrupole moment could be further reduced.