Abstract
Structural properties of Si, AlP and MgS, obtained within the density-functional pseudopotential method, are analyzed as a function of crystal ionicity. For all considered crystals both kinetic and exchange-correlation energies are affected mostly by the pressure-induced density increase, whereas electron-core interaction and the Hartree energy are influenced mainly by the pressure-induced density metallisation. The role of the metallisation effect increases with ionicity, which leads to a qualitatively different pressure dependence of the electron gas energy for Si and MgS.
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