Electronic structure and hybridization effects in Hume-Rothery alloys containing transition elements

We present a systematic study of the electronic structure of Al-based Hume-Rothery alloys containing transition elements performed with the use of the linear muffin-tin orbital in atomic-sphere approximation method. Our analysis focuses on the formation of the pseudogap at the Fermi level leading to the stability of materials containing transition-metal elements in small concentration. From the self-consistent calculated density of states, we observe a strong deviation from the two classical limits: (a) the Friedel-Anderson virtual bond state’s model and (b) the nearly-free-electron diffraction by some Bragg planes in the usual Hume-Rothery picture of simple metal alloys. Transition-metal atoms have a crucial role on electronic structure via the combined effect of the sp-d hybridization and of a strong interaction between the Fermi surface and a predominant Brillouin zone.