INVESTIGADORES
ERRICO Leonardo Antonio
artículos
Título:
Cd in SnO: probing structural effects on the electronic structure of doped oxide semiconductors
Autor/es:
L. A. ERRICO; M. RENTERÍA; H. M. PETRILLI
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Editorial:
The American physical Society
Referencias:
Lugar: New York; Año: 2007 vol. 75 p. 155209 - 155209
ISSN:
0163-1829
Resumen:
9 páginas. La referencia correcta para el número de página es 55209-1, siendo la finas 55209-9.We perform an ab initio study of the electric field gradient EFG at the nucleus of Cd impurities atsubstitutional 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.
