Discovery of a new crystal structure of LiBeF3 and its thermodynamic and optical properties

doi:10.1016/j.commatsci.2019.109077

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Discovery of a new crystal structure of LiBeF3 and its thermodynamic and optical properties
	Wang, K ; Li, DY ; Fei, ZJ ; Ma, XF ; Zeng, XQ
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2019
卷号	169 页码:-
关键词	HYDRIDES
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2019.109077
文献子类	期刊论文
英文摘要	This article reports a newly discovered crystal structure of LiBeF3 from approximately 700 candidate structures by means of high-throughput DFT (Density Functional Theory) screening. The lowest-energy structure is monoclinic with the P2/c symmetry and its primitive cell contains 100 atoms. The calculated phonon spectrum appears no imaginary modes, which evidences the dynamic stability of this structure. Regarding its thermodynamic stability, the calculated electronic total energy shows that this structure is instable and may decompose into BeF2 and K2BeF4 at T = 0 K; however, above T = 260 K the LiBeF3 structure is stabilized, caused by extra free energy from phonon activation of lattice vibrations. The calculated electronic properties demonstrate that the new structure possesses an indirect band gap larger than 7.7 eV, indicating that the new structure could be a promising candidate for vacuum-ultraviolet-transparent lens in optical lithography steppers used in the semiconductor industry.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/32024]
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.Agcy Sci Technol & Res, Inst High Performance Comp, Singapore 138632, Singapore; 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; 3.Sun Yat Sen Univ, Sino French Inst Nucl Engn & Technol, Zhuhai 519082, Guangdong, Peoples R China; 4.Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China 5.Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 1H9, Canada;
推荐引用方式 GB/T 7714	Wang, K,Li, DY,Fei, ZJ,et al. Discovery of a new crystal structure of LiBeF3 and its thermodynamic and optical properties[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,169:-.
APA	Wang, K,Li, DY,Fei, ZJ,Ma, XF,&Zeng, XQ.(2019).Discovery of a new crystal structure of LiBeF3 and its thermodynamic and optical properties.COMPUTATIONAL MATERIALS SCIENCE,169,-.
MLA	Wang, K,et al."Discovery of a new crystal structure of LiBeF3 and its thermodynamic and optical properties".COMPUTATIONAL MATERIALS SCIENCE 169(2019):-.