Calculation of bulk moduli of diamond and zinc-blende solids

Abstract

Theoretical arguments on the role of covalency in determining the bulk moduli of diamond and zinc-blende semiconductors and insulators are shown to yield a surprisingly simple and accurate expression for determining the bulk moduli B of these materials. One resulting formula for compounds in the center of the Periodic Table depends only on the nearest-neighbor separation d. It has the form B=1761${d}^{\mathrm{\ensuremath{-}}3.5}$ for B in GPa and d in A\r{}.