Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4
文献类型：期刊论文
| 作者 | Zhang, Y; Guo, YL; Liao, ZG; Liu, CD; Huai, P; Zhu, ZY; Ke, XZ |
| 刊名 | HIGH PRESSURE RESEARCH
 |
| 出版日期 | 2020 |
| 卷号 | 40期号:2页码:267-282 |
| 关键词 | TOTAL-ENERGY CALCULATIONS EQUATION-OF-STATE CRYSTAL-STRUCTURE SOFT-MODE PHASE FUNCTIONALS STABILITY OXIDATION NITRIDE |
| ISSN号 | 0895-7959 |
| DOI | 10.1080/08957959.2020.1763335 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The crystal structures, lattice dynamics, mechanical, electronic properties, and electron-phonon coupling of under environmental conditions and high pressures have been studied by merging first-principles calculations and particle-swarm optimization algorithm. Four structures are identified for , including the , , , and C2/m phases, in which the , , and C2/m phases are newly predicted. Their mechanical properties, including the Poisson's ratio sigma, the elastic anisotropy factor , and the Pugh's ratio have been calculated and discussed. The results show that the , , and phases of behave ductile nature, while the C2/m phase behaves brittle nature. Among them, the phase of almost exhibits completely anisotropic nature. Besides, our electronic band structure calculations show that the pressure-induced semiconductor-metal transition occurs following the to phase transition. Further, the electron-phonon coupling of the phase has been analyzed. The results we obtained are of significance to further understand the physical essence of and its practical engineering applications. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/32690]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai, Peoples R China 2.East China Normal Univ, Sch Phys & Elect Sci, Shanghai 200241, Peoples R China 3.Henan Inst Technol, Sch Sci, Xinxiang, Henan, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Y,Guo, YL,Liao, ZG,et al. Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4[J]. HIGH PRESSURE RESEARCH,2020,40(2):267-282. |
| APA | Zhang, Y.,Guo, YL.,Liao, ZG.,Liu, CD.,Huai, P.,...&Ke, XZ.(2020).Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4.HIGH PRESSURE RESEARCH,40(2),267-282. |
| MLA | Zhang, Y,et al."Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4".HIGH PRESSURE RESEARCH 40.2(2020):267-282. |
入库方式： OAI收割
来源：上海应用物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。