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; G.N. DARRIBA

PHYSICA STATUS SOLIDI C

WILEY-VCH Verlag GmbH & Co. KGaA

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

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.