Article ID Journal Published Year Pages File Type
1595579 Solid State Communications 2009 4 Pages PDF
Abstract

We theoretically study the electronic properties and pressure induced solid–solid phase transition of Li3N by first-principles calculations. The calculations indicate a pressure-induced structural phase transition above 1.5GPa from the ambient P6/MMMP6/MMM hexagonal phase (α-Li3N) to a layered hexagonal phase (β-Li3N, P63/MMC) which is accompanied by a 21.6% volume collapse. Above 38.8 GPa, β-Li3N transforms into γ-Li3N (Fm3̄m), and the recently reported new α′α′-phase (P-3M1P-3M1) is not stable under high pressure. The analysis of electronic density of states suggests that various Li3N polymorphs are insulators, and the band gap is broadened with further compression.

Related Topics
Physical Sciences and Engineering Materials Science Materials Science (General)
Authors
, , , , ,