THE ELECTRONIC-STRUCTURE OF AL3NI

Ab initio calculations of the electronic structure of the Al3Ni compound have been performed, by use of the actual orthorhombic structure and Of two different model structures having cubic symmetry. The self-consistent extended linear augmented plane-wave method is used. The details of the calculations are presented and the results are discussed and compared with experimental data. The calculated density of electron states (DOS) turns out to represent well the experimental ultraviolet photoelectron spectrum. We conclude that model structures should be used with some caution, because they can yield DOS curves that differ substantially from the real energy distribution of the valence electrons.