Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4

doi:10.1080/08957959.2020.1763335

	Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4
	Zhang, Yue 1; Guo, Yongliang 2; Liao, Zhiguang 1; Liu, Changdong 1; Huai, Ping3,4 ; Zhu, Zhiyuan 4; Ke, Xuezhi 1
	2020-04-02
发表期刊	HIGH PRESSURE RESEARCH (IF:1.2[JCR-2023],1.7[5-Year])
ISSN	0895-7959
EISSN	1477-2299
卷号	40 期号:2 页码:267-282
发表状态	已发表
DOI	10.1080/08957959.2020.1763335
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.
关键词	Structure prediction phase transitions mechanical properties electronic properties first-principles calculations
收录类别	SCI ; SCIE ; EI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000532837900006
出版者	TAYLOR & FRANCIS LTD
EI入藏号	20202108702155
EI主题词	Anisotropy ; Crystal lattices ; Electron-phonon interactions ; Electronic properties ; Particle swarm optimization (PSO)
EI分类号	Computer Software, Data Handling and Applications:723 ; Mathematics:921 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Solid State Physics:933 ; Crystal Lattice:933.1.1
WOS关键词	TOTAL-ENERGY CALCULATIONS ; EQUATION-OF-STATE ; CRYSTAL-STRUCTURE ; SOFT-MODE ; PHASE ; FUNCTIONALS ; STABILITY ; OXIDATION ; NITRIDE
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/121090
专题	硬x射线自由电子激光装置项目物质科学与技术学院
通讯作者	Ke, Xuezhi
作者单位	1.East China Normal Univ, Sch Phys & Elect Sci, Shanghai 200241, Peoples R China 2.Henan Inst Technol, Sch Sci, Xinxiang, Henan, Peoples R China 3.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai, 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, Yue,Guo, Yongliang,Liao, Zhiguang,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, Yue.,Guo, Yongliang.,Liao, Zhiguang.,Liu, Changdong.,Huai, Ping.,...&Ke, Xuezhi.(2020).Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4.HIGH PRESSURE RESEARCH,40(2),267-282.
MLA	Zhang, Yue,et al."Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4".HIGH PRESSURE RESEARCH 40.2(2020):267-282.