1ST PRINCIPLES THEORY OF HYPERFINE INTERACTIONS IN SPINELS - ZNAL2O4

Authors
MITCHELL DW SULAIMAN SB SAHOO N DAS TP POTZEL W KALVIUS GM SCHIESSL W KARZEL H STEINER M
Citation
Dw. Mitchell et al., 1ST PRINCIPLES THEORY OF HYPERFINE INTERACTIONS IN SPINELS - ZNAL2O4, Hyperfine interactions, 78(1-4), 1993, pp. 403-408
Citations number
21
Categorie Soggetti
Physics, Atomic, Molecular & Chemical","Physics, Nuclear","Physics, Condensed Matter
Journal title
Hyperfine interactions → ACNP
ISSN journal
03043843
Volume
78
Issue
1-4
Year of publication
1993
Pages
403 - 408
Database
ISI
SICI code
0304-3843(1993)78:1-4<403:1PTOHI>2.0.ZU;2-D
Abstract
The nuclear quadrupole interactions of Al-27 and Zn-67, both at the B- site in the spinel ZnAl2O4 have been studied using the Hartree-Fock cl uster procedure including the influence of the ions outside the cluste r. The theoretical value -3.85 MHz of e2qQ for Al-27 is in very good a greement with the experimental value of 3.68 MHz (sign undetermined). For Zn-67 at the Al site the theoretical value is -8.26 MHz in reasona ble agreement with the experimental value of -11.34 MHz indicating tha t lattice distortion effects associated with Zn as an impurity at the Al site are relatively small.