Origin of the complex crystal structures of elements at intermediate pressure

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