The electronic structure of ScAl3 was compared with that of ScRh3, where the electronegativity difference between the two elements in ScAl3 is smaller than that in ScRh3. The Al 2p and Sc 2p XPS for ScAl3 have clear plasmon loss peaks as the Al 2p peak for the elemental Al, but Sc 3p spectrum for ScRh3 has a featureless energy loss profile as the Sc 2p peak for the elemental Sc. The electronic structures in the valence and conduction band for ScAl3 and ScRh3 are calculated by ab initio band calculation method. The partial density of states of Sc 3d for ScAl3 is higher than that for ScRh3. The center of gravity of Sc 3d for ScAl3 is located at lower binding energy side than that for ScRh3. The electron density map for ScAl3 shows that between Sc and Al atoms there is a ridge with two minimum points. On the other hand, Sc-Rh bond in ScRh3 has one minimum point. It indicates that the bonds between Sc and Al atoms are highly covalent.
- Ab initio band calculation
- Electronic structure