Temperature dependence of the EFG at Cd-doped Lu2O3: How ab initio calculations can complement PAC experiments

L.A. ERRICO, M. RENTERÍA, A. G. BIBILONI, AND G. N. DARRIBA

Physica Status Solidi c

Wiley-VCH

Lugar: Weinheim; Año: 2005 vol. 2 p. 3576 - 3580

1610-1634

We report an ab initio study of the temperature dependence of the electric-field gradient (EFG) tensor at Cd impurities replacing cations in Lu2O3. Calculations were performed with the Full-Potential Linearized-Augmented Plane Wave method that allows us to treat the electronic structure and the processes induced by the impurity in the host-lattice without the use of external parameters. In this new insight, the EFG thermal dependence arises from the ionization of an impurity acceptor level introduced in the band-gap of Lu2O3 by Cd impurities, in good agreement with a previously proposed two state model.