INVESTIGADORES
FABRICIUS Gabriel
artículos
Título:
Electric Field Gradient in Binary Oxides at the 111 Cd Impurity Site
Autor/es:
R. WEHT; G. FABRICIUS; M. WEISSMANN; M. RENTERÍA; C.P. MASSOLO; A.G. BIBILONI
Revista:
PHYSICAL REVIEW B
Editorial:
AMER PHYSICAL SOC
Referencias:
Lugar: New York; Año: 1994 vol. 49 p. 14939 - 14944
ISSN:
1098-0121
Resumen:
The electric-field gradient (EFG) at the probe-atom site in binary
oxides has been theoretically estimated, assuming it is composed of two
terms. The first term is local, due to deformation of the valence
orbitals of the probe atom, and was calculated by methods of quantum
chemistry. The second term is due to the rest of the lattice ions, and
these were taken as point charges. In this work we found, for the
well-known Cd111
probe, a correlation between the local and ionic contributions to the
EFG for the 29 oxides studied, which is very similar to the one deduced
empirically from time-differential perturbed-angular-correlation
experiments. Therefore, the hypothesis used to perform that empirical
correlation is confirmed, i.e., both terms have different sign and the
absolute value of the local contribution is larger than the ionic one in
most cases.