Cd in SnO: probing structural effects through the electric field gradient at the Cd-nucleus

L. A: ERRICO; M. RENTERÍA; H. M. PETRILLI

San Pablo

Workshop; 13 Brazilian Workshop on Semiconductor Physics; 2007

USP

We perform an ab initio study of the electric-field gradient (EFG) at the nucleus of Cd impurities at substitutional Sn sites in crystalline SnO. The Full-Potential Linearized-Augmented Plane Waves and the Projector Augmented Waves methods used here allow us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a super-cell approach in a state-of-the-art way. Effects of the impurity charge-state on the electronic and structural properties are also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probe ground state properties like the charge density. We show that the EFG is very sensitive to structural relaxations induced by the impurity. Our theoretical predictions are compared with available experimental oxides, starting with Cd in TiO2 and SnO2.