Phys. Rev. B 75, 012106 (2007) [4 pages]Pressure-induced isostructural phase transition of metal-doped silicon clathratesReceived 23 September 2005; revised 1 November 2006; published 16 January 2007 We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates Ba8Si46 and K8Si46 that has been observed at 14 and 23 GPa, respectively. The model successfully explains the equation of state, transition pressure, change of Raman spectra, and dependence on the doped cations as well as the effects of substituting Si(6c) atoms with noble metals. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.75.012106
DOI:
10.1103/PhysRevB.75.012106
PACS:
61.50.Ks, 61.48.+c, 62.50.+p
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