Pressure-induced isostructural phase transition of metal-doped silicon clathrates

Abstract

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 GPa and 23 GPa, respectively. The model explains successfully 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.Comment: 5 pages, two coumn, 5 figures. See http://www.iitaka.org/down.html for more informatio