Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X   = Ca, Sr, and Ba)

doi:10.1021/acs.jpclett.5b02770

CORC > 北京大学 > 工学院

	Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X = Ca, Sr, and Ba)
	Chen, Yu ; Kan, Min ; Sun, Qiang ; Jena, Puru
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2016
关键词	KALAHARI MANGANESE FIELD NEAR-INFRARED EMISSION HYDROTHERMAL SYNTHESIS PURPLE PIGMENTS ANCIENT-TIMES SOUTH-AFRICA HAN BLUE MOS2 BACUSI4O10 SILICATES
DOI	10.1021/acs.jpclett.5b02770
英文摘要	Motivated by the recent experimental advances in exfoliating Egyptian blue monolayers, we have carried out extensive calculations using density functional theory to understand their geometry, stability, mechanical properties, electronic structures, and magnetism. Upon exfoliation from the bulk, XCuSi4O10 (X = Ca, Sr, and Ba) monolayers are found to change symmetry from tetragonal to orthorhombic. They all satisfy Born criteria and are mechanically stable. Each Cu site carries a magnetic moment of 1.0 mu(B) but with degenerate ferromagnetic and antiferromagnetic coupling states. From Ca to Sr and Ba, as the atomic number increases, the thickness, elastic constants, Young's moduli, and Poisson's ratios of the monolayers increase, while the band gaps decrease. Applying strain can tune the magnitude of energy band gaps, but the direct gap feature remains. Complementing the widely studied graphene, MXenes, black phosphorus, and dichalcogenide sheets, the Egyptian blue monolayers add additional features to the family of two-dimensional materials.; National Natural Science Foundation of China [NSFC-11274023, 21573008]; National Grand Fundamental Research 973 Program of China [2012CB921404]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579, DE-FG02-11ER46827]; SCI(E); EI; PubMed; ARTICLE; sunqiang@pku.edu.cn; 3; 399-405; 7
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/435404]
专题	工学院
推荐引用方式 GB/T 7714	Chen, Yu,Kan, Min,Sun, Qiang,et al. Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X = Ca, Sr, and Ba)[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2016.
APA	Chen, Yu,Kan, Min,Sun, Qiang,&Jena, Puru.(2016).Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X = Ca, Sr, and Ba).JOURNAL OF PHYSICAL CHEMISTRY LETTERS.
MLA	Chen, Yu,et al."Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X = Ca, Sr, and Ba)".JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016).