Structural and electronic properties of Ta<sub>2</sub>O<sub>5</sub> with one formula unit

doi:10.1016/j.commatsci.2023.112482

	Structural and electronic properties of Ta₂O₅ with one formula unit
	Tong, Yangwu 2,3; Tang, Huimin 1; Yang, Yong 1,2,3
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2023-10-25
卷号	230
关键词	Ta2O5 Structure Search Elementary Building Block DFT Calculations
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2023.112482
通讯作者	Yang, Yong(yyanglab@issp.ac.cn)
英文摘要	Based on particle swarm optimization (PSO) algorithm and density functional theory (DFT) calculations, we identify a stable triclinic crystal structure of Ta2O5 (named as gamma(1)-Ta2O5) at atmospheric pressure whose unit cell contains one formula unit (Z = 1). Comparison with the Z = 1 Ta2O5 structures from the Materials Project [APL Mater. 1, 011,002 (2013)] reveals that gamma(1)-Ta2O5 is energetically the most stable among the Z = 1 Ta2O5 phases, and is the second most stable among all the Ta2O5 phases. Characterization of gamma(1)-Ta2O5 is carried out by analyzing the X-ray powder diffraction patterns, the elastic, vibrational, thermal and electronic properties. The electronic structures of gamma(1)-Ta2O5 are calculated using standard DFT as well as many-body perturbation theory within the GW approximation. The results indicate that gamma(1)-Ta2O5 is a wide band gap semiconductor with an indirect gap of similar to 3.361 eV.
资助项目	National Natural Science Foundation of China[12074382] ; National Natural Science Foundation of China[11804062] ; National Natural Science Foundation of China[11474285]
WOS关键词	THIN-FILMS ; COATINGS ; COMPRESSIBILITY ; TEMPERATURE ; CRYSTAL
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:001080911300001
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/133484]
专题	中国科学院合肥物质科学研究院
通讯作者	Yang, Yong
作者单位	1.Guangxi Normal Univ, Coll Phys & Technol, Guilin 541004, Peoples R China 2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Key Lab Photovolta & Energy Conservat Mat, Inst Solid State Phys, HFIPS, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Tong, Yangwu,Tang, Huimin,Yang, Yong. Structural and electronic properties of Ta₂O₅ with one formula unit[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,230.
APA	Tong, Yangwu,Tang, Huimin,&Yang, Yong.(2023).Structural and electronic properties of Ta₂O₅ with one formula unit.COMPUTATIONAL MATERIALS SCIENCE,230.
MLA	Tong, Yangwu,et al."Structural and electronic properties of Ta₂O₅ with one formula unit".COMPUTATIONAL MATERIALS SCIENCE 230(2023).