Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals

doi:10.1088/1361-648X/abd11a

	Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals
	Lv, Yang-Yang 3,4; Zhou, Yonghui 5; Xu, Lu 3,6,7; Luo, Yecheng 3,4; Zhang, Yan-Yan 3,6,7; Cao, Lin 3,6,7; Zhou, Jian 3,6,7; Chen, Y. B.3,4; Yao, Shu-Hua 3,6,7; Zhang, Shan-Tao 3,6,7
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	2021-03-10
卷号	33
关键词	non-hydrostatic effect high throughput first-principles calculations Raman spectra transport properties BiCuXO single crystals
ISSN号	0953-8984
DOI	10.1088/1361-648X/abd11a
通讯作者	Zhou, Jian(zhoujian@nju.edu.cn) ; Chen, Y. B.(ybchen@nju.edu.cn) ; Yang, Zhaorong(zryang@issp.ac.cn)
英文摘要	High-pressure experiments usually expect a hydrostatic condition, in which the physical properties of materials can be easily understood by theoretical simulations. Unfortunately, non-hydrostatic effect is inevitable in experiments due to the solidification of the pressure transmitting media under high pressure. Resultantly, non-hydrostaticity affects the accuracy of the experimental data and sometimes even leads to false phenomena. Since the non-hydrostatic effect is extrinsic, it is quite hard to analyze quantitatively. Here, we have conducted high pressure experiments on the layered BiCuXO (X = S and Se) single crystals and quantitatively analyzed their pronounced non-hydrostatic effect by high throughput first-principles calculations and experimental Raman spectra. Our experiments find that the BiCuXO single crystals sustain the tetragonal structure up to 55 GPa (maximum pressure in our experiment). However, their pressure-dependent Raman shift and electric resistance show anomalous behaviors. Through optimization of thousands of crystal structures in the high throughput first-principles calculations, we have obtained the evolution of the lattice constants under external pressures, which clearly substantiates the non-hydrostatical pressure exerted in BiCuXO crystals. Our work indicates that the high throughput first-principles calculations could be a handy method to investigate the non-hydrostatic effect on the structural and electronic properties of materials in high pressure experiments.
资助项目	State Key Program for Basic Research of China (973 Program)[2015CB921203] ; National Key R&D Program of China[2016YFA0201104] ; National Key R&D Program of China[2018YFA0305704] ; National Key R&D Program of China[2016YFA0401804] ; National Natural Science Foundation of China[11574131] ; National Natural Science Foundation of China[51872134] ; National Natural Science Foundation of China[51890860] ; National Natural Science Foundation of China[51702132] ; National Natural Science Foundation of China[11974163] ; National Natural Science Foundation of China[11890702] ; National Natural Science Foundation of China[51902152] ; National Natural Science Foundation of China[11874362] ; National Natural Science Foundation of China[U1632275] ; National Natural Science Foundation of China[11704387] ; National Natural Science Foundation of China[U1932152] ; National Natural Science Foundation of China[5172001] ; Natural Science Foundation of Jiangsu Province, China[BK20171343] ; Foundation for Innovative Research Groups of the National Natural Science Foundation of China[51721001] ; Fundamental Research Funds for the Central Universities[14380157] ; Innovation Program for the Talents of China Postdoctoral Science Foundation[BX20180137] ; China Postdoctoral Science Foundation[2019M650105] ; Major Program of Development Foundation of Hefei Center for Physical Science and Technology[2018ZYFX002] ; Users with Excellence Project of Hefei Science Center CAS[2018HSC-UE012] ; High Magnetic Field Laboratory of Anhui Province
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000616787300001
资助机构	State Key Program for Basic Research of China (973 Program) ; National Key R&D Program of China ; National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province, China ; Foundation for Innovative Research Groups of the National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Innovation Program for the Talents of China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Major Program of Development Foundation of Hefei Center for Physical Science and Technology ; Users with Excellence Project of Hefei Science Center CAS ; High Magnetic Field Laboratory of Anhui Province
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/120146]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhou, Jian; Chen, Y. B.; Yang, Zhaorong
作者单位	1.Anhui Univ, Inst Phys Sci, Hefei 230601, Peoples R China 2.Anhui Univ, Inst Informat Technol, Hefei 230601, Peoples R China 3.Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China 4.Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China 5.Chinese Acad Sci, High Magnet Field Lab, Anhui Prov Key Lab Condensed Matter Phys Extreme, Hefei 230031, Peoples R China 6.Nanjing Univ, Jiangsu Key Lab Artificial Funct Mat, Nanjing 210093, Peoples R China 7.Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Peoples R China 8.Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China
推荐引用方式 GB/T 7714	Lv, Yang-Yang,Zhou, Yonghui,Xu, Lu,et al. Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2021,33.
APA	Lv, Yang-Yang.,Zhou, Yonghui.,Xu, Lu.,Luo, Yecheng.,Zhang, Yan-Yan.,...&Chen, Yan-Feng.(2021).Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals.JOURNAL OF PHYSICS-CONDENSED MATTER,33.
MLA	Lv, Yang-Yang,et al."Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals".JOURNAL OF PHYSICS-CONDENSED MATTER 33(2021).