Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus

LEONARDO A. ERRICO; MARIO RENTERÍA; HELENA M. PETRILLI

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

American Physical Society

Lugar: Ridge, NY (USA); Año: 2007 vol. 75 p. 155209 - 155218

0163-1829

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 wave and the projector augmented wave 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 supercell 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 such as 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 results.Nota: La correcta numeración de las páginas del artículo es 155209-1 al 155209-9, pues no permite caracteres alfanuméricos.