Transformations of Phosphorus under Pressure from Simple Cubic to Simple Hexagonal Structures via Incommensurately Modulations: Electronic Origin

TL;DR

This paper investigates the structural transformations of phosphorus under high pressure, revealing phase changes from simple cubic to hexagonal structures driven by electronic factors, and discusses associated changes in physical properties like superconductivity.

Contribution

It provides a detailed analysis of phosphorus phase transitions under pressure, highlighting the electronic origin of incommensurate modulations and structural stability.

Findings

Phosphorus adopts simple cubic structure up to 103 GPa.

Superconductivity observed with Tc up to 9.5K at 32 GPa.

Structural transformations linked to electronic structure changes.

Abstract

The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic structure is stable in phosphorus over a very wide pressure range up to 103 GPa. On further pressure increase, the simple cubic structure transforms to a simple hexagonal structure (hP1) via a complex phase that was solved recently as incommensurately modulated. Structural transformations of phosphorus are connected with the changes of physical properties. Above 5 GPa phosphorus shows superconductivity with Tc reaching ~9.5K at 32GPa. The crystal structures and properties of high-pressure phases for phosphorus are discussed within the model of the Fermi sphere and Brillouin zone interactions.