Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1595579 | Solid State Communications | 2009 | 4 Pages |
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
Shouxin Cui, Wenxia Feng, Haiquan Hu, Zhenbao Feng, Yuanxu Wang,