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Abstract: We report an ab-initio comparative study of the electric-field-gradienttensor EFG and structural relaxations introduced by acceptor Cd and donorTa impurities when they replace cations in a series of binary oxides: TiO2,SnO2, and In2O3. Calculations were performed with the Full-PotentialLinearized-Augmented Plane Waves method that allows us to treat the electronicstructure and the atomic relaxations in a fully self-consistent way. Weconsidered different charge states for each impurity and studied the dependenceon these charge states of the electronic properties and the structuralrelaxations. Our results are compared with available data coming from PACexperiments and previous calculations, allowing us to obtain a new insight onthe role that metal impurities play in oxide semiconductors. It is clear fromour results that simple models can not describe the measured EFGs at impuritiesin oxides even approximately.



Autor: L.A. Errico, G. Fabricius, M. Renteria La Plata, Argentina

Fuente: https://arxiv.org/







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