Title: Fermi surface–Brillouin-zone-induced pseudogap in γ-Mg<sub>17</sub>Al<sub>12</sub>and a possible stabilization mechanism of β-Al<sub>3</sub>Mg<sub>2</sub>
Abstract: The electronic structure of γ phase in the system Mg17Al12 containing 58 atoms per unit cell with space group has been calculated by using the WIEN2k-FLAPW program package. A pseudogap is found across the Fermi level. The FLAPW-Fourier spectra at the symmetry points N and Γ of the bcc Brillouin zone revealed that electronic states across the Fermi level at these symmetry points are dominated by |G|2 = 26 and 24 states corresponding to centers of {510} + {431} and {422} zone planes, respectively. The 1253-wave nearly-free-electron (NFE) band calculations identified that a combination of the two Fermi surface–Brillouin-zone (FsBz) interactions associated with |G|2 = 26 and 24 account well for the observed DOS pseudogap in γ-Mg17Al12, most likely leading to the stabilization of this complex metallic compound. The β-Al3Mg2 containing 1178 atoms per cubic unit cell is suggested to be stabilized by satisfying the Hume-Rothery matching condition expressed in terms of e/uc, the number of electrons per unit cell, versus critical |G|2. A critical |G|2 is predicted to be 200 in β-Al3Mg2, which results in 84 Brillouin zone planes interacting almost simultaneously with a more or less spherical Fermi surface.
Publication Year: 2010
Publication Date: 2010-11-16
Language: en
Type: article
Indexed In: ['crossref', 'pubmed']
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Cited By Count: 15
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