Physics – Condensed Matter – Materials Science
Scientific paper
2000-12-28
Phys. Rev. Lett. 87, 206408 (2001)
Physics
Condensed Matter
Materials Science
4 pages, 2 figures
Scientific paper
10.1103/PhysRevLett.87.206408
Cohesion mechanism of cubic approximant crystals of newly discovered binary quasicrystals, Cd$_6$M (M=Yb and Ca), are studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying unoccupied $d$ states. This leads to conclusion that the cohesion of the Cd-based compounds is due to the hybridization of the $d$ states of Yb and Ca with a wide $sp$ band. %unlike known stable quasicrystals without transition elements %such as Al-Li-Cu and Zn-Mg-RE (RE:rare earth). Although a diameter of the Fermi sphere coincides with the strong Bragg peaks for Cd-Yb and Cd-Ca, the Hume-Rothery mechanism does not play a principal role in the stability because neither distinct pseudogap nor stabilization due to alloying is obtained for isostructural Cd-Mg. In addition to the electronic origin, matching of the atomic size is very crucial for the quasicrystal formation of the Cd-based compounds. It is suggested that the glue atoms, which do not participate in the icosahedral cluster, play an important role in stabilization of the compound.
Fujiwara Takeo
Ishii Yasushi
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