On the electronic structure of molten Si

Publisher Website
Google Scholar
Abstract
In this paper, the electronic and bonding properties of liquid Si are discussed. In the absence of any reliable structural model of liquid Si, two parent crystalline structures with a coordination number of 6 are considered : the simple cubic and the white tin (β-Sn) structures. Tight-binding calculations show that the sixfold-coordinated phases have no gap, leading to a well-defined metallic character. Pseudopotential calculations confirm the lack of a gap in the simple-cubic structure. In addition, it is shown that the cohesive energy of the sixfold-coordinated phases is very close to that of the diamond structure, and that consequently these phases are energetically competitive. The change in s and p electron numbers have also been studied : the results for Si were found to be s1·41p2·59 in the diamond structure, s1·49p2·51 the β-Sn structure and s1·51p2·49 in the simple-cubic structure. This is consistent with measured isomer shift data for the α→β phase transition of Sn (Friedman et al. 1973).

This publication has 9 references indexed in Scilit: