The electronic structure of the ordered Zintl (B32) phase of LiAl has been studied in a molecular cluster model within the framework of the Hartree-Fock-Slater theory. Knight shifts and electronic field gradients induced by vacancies are calculated and compared with recent NMR studies. The effects of lattice relaxation about a vacancy are studied and combined with recent neutron diffraction analyses to predict relaxation-induced field gradients.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)
- Metals and Alloys