Structure independent properties of expanded crystalline mercury

Abstract

The band structure of expanded crystalline mercury has been calculated in the density range 14.6-5 g cm-3 for three different crystal structures, bcc, fcc, and rhombohedral structure. A simple local pseudopotential calculation scheme has been used in a few symmetry points of the Brillouin zone. The main results of our calculations, more or less independent of the chosen structure, are: a normal metallic region 14.6 g cm-3> rho >11 g cm-3, a real band gap starting at about 8.5 g cm-3 and a semiconducting region 8 g cm-3> rho >5 g cm-3. A comparison with experimental data for expanded liquid mercury has been made.