Origin of complex crystal structures of elements at pressure

Abstract

We present a unifying theory for the observed complex structures of the sp-bonded elements under pressure based on nearly free electron picture (NFE). In the intermediate pressure regime the dominant contribution to crystal structure arises from Fermi-surface Brillouin zone (FSBZ) interactions - structures which allow this are favoured. This simple theory explains the observed crystal structures, transport properties, the evolution of internal and unit cell parameters with pressure. We illustrate it with experimental data for these elements and ab initio calculation for Li.