Pressure-induced metallization and reentrant insulativity in elemental crystal of phosphorus: a prediction by ab initio calculations

Abstract

Abstract Elemental materials made up from just one type of element is more unpredictable than people usually think at pressures. For examples, alkali metals are reported to transform into insulator firstly and then reenter into metallic state with pressures. Here, we have deeply investigated the structures and electronic properties of elemental phosphorus under high pressure. The phase sequence of phosphorus is improved, and two new close-packed structures are proposed to be stable beyond 350 GPa. Strikingly, for the insulate phosphorus at ambient pressure, the feature of pressure-induced metallization and subsequently reentrant insulativity with pressures is deduced, which is opposite to the evolutionary electronic structures in alkali metals upon compression. Furthermore, the electronic density of states at Fermi level is disclosed to dominate the variation trend of electron–phonon coupling strength and superconducting critical temperature.