First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)

doi:10.1039/c6ra07792g

CAS OpenIR > 中科院上海应用物理研究所2011-2019年

	First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)
	Ju, WW; Wang, H; Li, TW; Liu, HH; Han, H; Li, TW (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China.
	2016
Source Publication	RSC ADVANCES
ISSN	2046-2069
Volume	6 Issue:56 Pages:50444—50450
Subtype	期刊文献
Abstract	Inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb) materials are newly discovered compounds. Their structures are so simple that we can study their properties with first-principles calculations. Our calculation results show that their structures and lattice vibrational frequencies are sensitive to the cation (Li, Na, K, Rb, Cs) and anion (P, As, Sb). At the G point, there are Gamma optical vibrational modes, in which the in-phase and out-of-phase breathing modes, dipole mode, and out-of-phase rotating mode are characteristic modes. Owing to the special double helical structure, the frequency of the in-phase breathing mode is always higher than that of the out-of-phase breathing mode. Furthermore, the frequencies of these two breathing modes evolve differently with cation and anion. The dipole mode and out-of-phase rotating mode are A(2) modes. The frequency of the former decreases continuously from LiY to CsY, while the frequency of the latter firstly decreases, then increases, and finally approaches a stable value. Besides these characteristic modes, other modes are sensitive to ions, too. Our systematic calculation and analysis not only give much valuable insight into these newly discovered inorganic double helical XY, but also apply to other double helical compounds.
Keyword	Raman-spectra Dna Graphene Nanotubes Crystal Modes Bc3
DOI	10.1039/c6ra07792g
Indexed By	SCI
Language	英语
WOS ID	WOS:000377515200007
Citation statistics	Cited Times:3[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sinap.ac.cn/handle/331007/25728
Collection	中科院上海应用物理研究所2011-2019年
Corresponding Author	Li, TW (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China.
Recommended Citation GB/T 7714	Ju, WW,Wang, H,Li, TW,et al. First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)[J]. RSC ADVANCES,2016,6(56):50444—50450.
APA	Ju, WW,Wang, H,Li, TW,Liu, HH,Han, H,&Li, TW .(2016).First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb).RSC ADVANCES,6(56),50444—50450.
MLA	Ju, WW,et al."First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)".RSC ADVANCES 6.56(2016):50444—50450.

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