THE ELECTRONIC-STRUCTURE OF AL3NI

Ab initio calculations of the electronic structure of the Al3Ni compou nd have been performed, by use of the actual orthorhombic structure an d Of two different model structures having cubic symmetry. The self-co nsistent extended linear augmented plane-wave method is used. The deta ils of the calculations are presented and the results are discussed an d 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 us ed with some caution, because they can yield DOS curves that differ su bstantially from the real energy distribution of the valence electrons .