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Published in:
2013 | OriginalPaper | Chapter
14. Hume–Rothery Stabilization Mechanism in Tsai-Type Cd6Ca Approximant and e/a Determination of Ca and Cd Elements in the Periodic Table
Authors : U. Mizutani, M. Inukai, H. Sato, K. Nozawa, E. S. Zijlstra
Published in: Aperiodic Crystals
Publisher: Springer Netherlands
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Abstract
We performed FLAPW electronic structure calculations with subsequent FLAPW-Fourier analysis for Tsai-type Cd6Ca containing 168 atoms per unit cell with space group \(Pm\bar{3}\). The square of the Fermi diameter (2k
F
)2, e/a and critical reciprocal lattice vector |G|2s were determined. The origin of the pseudogap across the Fermi level was interpreted in terms of the Hume–Rothery stabilization mechanism based on Fermi surface–Brillouin zone interactions (Fs–Bz) involved. The intuitively expected value of e/a=2.0 was confirmed. By extending our work to intermetallic compounds existing in the Cd–Ca binary alloy system, we determined the e/a values for Ca embedded in the polyvalent matrix Cd. The effective e/a for Ca was deduced to be two.