Structural transition of Li₃N under high pressure: A first-principles study

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• 作者：Shouxin Cui ; Wenxia Feng ; Haiquan Hu ; Zhenbao Feng ; Yuanxu Wang
• 关键词：A. Insulators ; D. Electronic structure ; D. Phase transitions ; E. Ab initio
• 刊名：Solid State Communications
• 出版年：2009
• 出版时间：April 2009
• 年：2009
• 卷：149
• 期：15-16
• 页码：612-615
• 全文大小：1417 K

文摘

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/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 (), and the recently reported new α^′-phase (P-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.