IFLP 13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
Cd in SnO: probing structural effects on the electronic structure of doped oxide semiconductors
Autor/es:
L. A. ERRICO, M. RENTERÍA Y 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 projectoraugmented wave methods used here allow us to treat the electronic structure of the doped system and theatomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercellapproach in a state-of-the-art way. Effects of the impurity charge state on the electronic and structural propertiesare also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probeground-state properties such as the charge density. We show that the EFG is very sensitive to structuralrelaxations induced by the impurity. Our theoretical predictions are compared with available experimentalresults.
