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Fermi Surface-Brillouin Zone Interactions in 2/1-2/1-2/1 Bergman-Type Approximant Na27Au27Ga31

TitleFermi Surface-Brillouin Zone Interactions in 2/1-2/1-2/1 Bergman-Type Approximant Na27Au27Ga31
Publication TypeJournal Article
Year of Publication2014
AuthorsMizutani, U, Sato, H, Inukai, M, Zijlstra, ES, Lin, Q, Corbett, JD, Miller, GJ
JournalActa Physica Polonica A
Date Published08
Type of ArticleArticle; Proceedings Paper
ISBN Number0587-4246
Accession NumberWOS:000342544700029
Call Number
Keywordsal, compounds, e/a determination, intermetallic, metal elements, quasi-crystal, rothery stabilization mechanism, zn

The X-ray diffraction studies on a newly synthesized Na26Au25Ga29 single crystal revealed the formation of a single phase 2/1-2/1-2/1 Bergman-type approximant and the presence of Au/Ga mixed occupancies in its unit cell containing 680 atoms. The structure model of the 2/1-2/1-2/1 approximant with composition Na27Au27Ga31 was constructed by eliminating the chemical disorder with a minimum sacrifice of composition displacement. The full potential linearized augmented plane wave electronic structure calculations with subsequent full potential linearized augmented plane wave-Fourier analysis were performed for the 2/1-2/1-2/1 approximant Na27Au27Ga31 with space group Pa (3) over bar. The square of the Fermi diameter (2kF)(2), electrons per atom ratio e/a and the critical reciprocal lattice vector vertical bar G vertical bar(2) are determined. A shallow pseudogap at the Fermi level was interpreted as originating from interference of electrons having (2kF)(2) = 109.2 +/- 1.0 with sets of lattice planes with vertical bar G vertical bar(2)s centered at 108. The effective e/a value for the compound is found to be 1.76 in good agreement with 1.73 derived from a composition average of (e/a)Na = 1.0, (e/a)Au = 1.0 and (e/a)Ga = 3.0.

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