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, Brasil

Workshop; 13 Brazilian Workshop on Semiconductor Physics, 1-5 de Abril de 2007, San Pablo, Brasil; 2007

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We perform an ab initio study of the electric-¯eld gradient tensor at the nucleus (EFG) of Cd impurities atsubstitutional Sn sites in crystalline SnO. The Full-Potential Linearized-Augmented Plane Waves (FPLAPW)and the Projector Augmented Waves (PAW) methods used here allow us to treat the electronic structure of thedoped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent wayusing a super-cell approach in a state-of-the-art way. E®ects of the charge-state of the impurity on the electronicand structural properties are also discussed. We show that the structural e®ects induced by the defect play afundamental role in the understanding of the local electronic structure of this system. Since the EFG is a verysubtle quantity, its determination is very useful to probe ground state properties like the charge density. Ourtheoretical predictions are compared with experimental results for the EFG at Cd sites in SnO inferred fromTime-Di®erential Perturbed-Angular-Correlations (PAC) experiments.