Pressure induced metallization of Cu3N

TL;DR

This study uses advanced computational methods to explore how Cu3N's electronic properties change under high pressure, revealing transitions from semiconductor to metal and structural phase changes.

Contribution

It provides detailed predictions of pressure-induced electronic and structural phase transitions in Cu3N using first-principles calculations.

Findings

Cu3N transitions from semiconductor to semimetal at ~8 GPa

Further transition from semimetal to metal above 15 GPa

Structural change from anti ReO3 to Cu3Au at high pressure

Abstract

We employed accurate full potential density-functional theory and linearized augmented plane wave method to investigate the electronic properties and possible phase transitions of Cu3N under high pressure. The anti perovskite structure Cu3N is a semiconductor with a small indirect band gap at ambient pressure. The band gap becomes narrower with increasing pressure, and the semi-conducting anti ReO3 structure undergoes a semiconductor to semimetal transition at pressure around 8.0 GPa. At higher pressure, a subsequent semimetal to metal transition could take place above 15GPa with a structural transition from anti ReO3 to Cu3Au structure.