Studies of the Hume-Rothery-type phase stabilization mechanism for intermetallic compounds with different unit cell sizes

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The principal investigator and his co-workers have developed the FLAPW-Fourier method, which is capable of extracting the set of lattice planes interfering with electrons at the Fermi level. In the first place, we proved that the Hume-Rothery phase stabilization mechanism holds for RT- and MI-type approximants containing more than 130 atoms per unit cell. In the second, we selected inter metallic compounds with different unit cell sizes over 20 to 1178 atoms per cell and could interpret the origin of the pseudo gap at the Fermi level in terms of the interference phenomenon with specific sets of lattice planes. In the third place, we could reliably determine the number of itinerant electrons per atom, e/a, for 3d-, 4d- and 5d-transition metal elements in the periodic table. We also showed that the Hume-Rothery phase stabilization mechanism holds irrespective of alloying environment effects such as the size of the unit cell, bonding styles and crystal structures.