Pressure Effect on Band Structure of Neon

Abstract

A study is made of an excess electron placed in a perfect Ne crystal subjected to hydrostatic compression. The conduction bands (excess electron energy spectrum) are calculated from first principles using the OPW method. The Phillips-Kleinman potential is constructed using atom-like Wannier functions. At normal pressure the band structure is very similar to that calculated by other methods which involve the expansion of the basis in plane waves and agrees well with available experimental data. As the crystal is compressed the conduction bands are deformed, they become broader in energy, the actual minimum remains in the centre of the Brillouin zone, and the effective mass at this point decreases. [Russian Text Ignored].