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

被引：13
|
作者：
Cui, Shouxin [1 ]
Feng, Wenxia [1 ]
Hu, Haiquan [1 ]
Feng, Zhenbao [1 ]
Wang, Yuanxu [2 ]
机构：
[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China
[2] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 15-16期
基金：
中国国家自然科学基金;
关键词：
Insulators; Electronic structure; Phase transitions; Ab initio; SUPERIONIC CONDUCTOR LI3N; LITHIUM NITRIDE; MOLECULAR-DYNAMICS; PHASE-TRANSFORMATIONS; HYDROGEN; DIFFUSION; MIXTURES; ENERGY; STATE;
D O I：
10.1016/j.ssc.2009.01.024
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 (alpha-Li3N) to a layered hexagonal phase (beta-Li3N, P63/MMC) which is accompanied by a 21.6% volume collapse. Above 38.8 GPa, beta-Li3N transforms into gamma-Li3N(Fm (3) over barm), and the recently reported new alpha'-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. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：612 / 615
页数：4
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