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2011-2018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
发表期刊	RSC ADVANCES
ISSN	2046-2069
卷号	6 期号:56 页码:50444—50450
文章类型	期刊文献
摘要	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.
关键词	Raman-spectra Dna Graphene Nanotubes Crystal Modes Bc3
DOI	10.1039/c6ra07792g
收录类别	SCI
语种	英语
WOS记录号	WOS:000377515200007
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/25728
专题	中科院上海应用物理研究所2011-2018年
通讯作者	Li, TW (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China.
推荐引用方式 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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