INVESTIGADORES
FABRICIUS Gabriel
artículos
Título:
FP-LAPW calculations of the EFG at Cd Impurities in rutile SnO2
Autor/es:
L. A. ERRICO; G. FABRICIUS; M. RENTERÍA
Revista:
HYPERFINE INTERACTIONS
Editorial:
Kluwer Academic Publishers
Referencias:
Año: 2001 vol. 136 p. 749 - 754
ISSN:
0304-3843
Resumen:
We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO2(rutile
phase). The study was performed with the WIEN97 implementation of the
FP-LAPW method. In order to simulate the diluted Cd-impurity in the SnO2
host and to calculate the electronic structure of the system we used a
72-atoms super-cell, studying the relaxation introduced by the impurity
in the lattice. The free-relaxation process performed shows that the
relaxations of the oxygen nearest-neighbors of the impurity are not
isotropic. Our prediction for the EFG tensor are compared with
experimental results and point-charge model predictions.