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

首席研究员和他的同事们开发了flapw -傅里叶方法，该方法能够在费米能级上提取干扰电子的晶格平面集。首先，我们证明了休谟-罗瑟里相稳定机制适用于每单位晶胞含有超过130个原子的RT和mi型近似。其次，我们选择了不同单元格尺寸的金属间化合物，每个单元格的原子数在20到1178之间，并且可以根据特定晶格平面组的干涉现象来解释费米能级上伪间隙的起源。第三，我们可以可靠地确定元素周期表中3d、4d和5d过渡金属元素的每个原子的流动电子数e/a。我们还表明，休姆-罗瑟利相稳定机制不受合金环境的影响，如晶胞的大小、键合方式和晶体结构。

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.