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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 PublicationRSC ADVANCES
ISSN2046-2069
Volume6Issue:56Pages:50444—50450
Subtype期刊文献
AbstractInorganic 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.
KeywordRaman-spectra Dna Graphene Nanotubes Crystal Modes Bc3
DOI10.1039/c6ra07792g
Indexed BySCI
Language英语
WOS IDWOS:000377515200007
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/25728
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorLi, 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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