Ab initio phonon dispersions of single-wall carbon nanotubes

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	Ab initio phonon dispersions of single-wall carbon nanotubes
	Ye, LH ; Liu, BG ; Wang, DS ; Han, R
刊名	PHYSICAL REVIEW B
	2004
卷号	69 期号:23
关键词	DENSITY-FUNCTIONAL THEORY POLY-ATOMIC SYSTEMS LATTICE-DYNAMICS ELECTRONIC-STRUCTURE MOLECULAR-DYNAMICS RAMAN-SCATTERING GRAPHITE MODES SPECTRUM HEAT
ISSN号	1098-0121
通讯作者	Ye, LH: Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA.
中文摘要	Phonon-dispersion curves for a series of single-wall carbon nanotubes (SWCNT's) have been obtained by ab initio supercell approach. Force constants are calculated using norm-conserving pseudopotential plane-wave method in the framework of the density-functional theory and local-density approximation. Cumulant force-constant method is used instead of interatomic force-constant method to construct the dynamical matrices. We get much better low-frequency dispersions than existing results with no soft phonon mode presented. Good accuracy is shown in the full frequency range. Residue forces in the relaxed SWCNT structures are filtered out by a linear fitting force-constant scheme. Raman and IR active modes are reanalyzed by D-2nd group symmetry. The frequencies are found to agree excellently with the experimental observations. Our results confirm the reported frequency drop of the A(1g) mode. Some issues in the low-temperature specific-heat experiment and the neutron-scattering experiment are well explained by our phonon dispersions. Phonon dispersions of graphite are also calculated using the same method, being in good agreement with experiment. Theoretical analysis is also presented to explain the advantages of cumulant force-constant method to get better low-frequency dispersions.
收录类别	SCI
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33380]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Ye, LH,Liu, BG,Wang, DS,et al. Ab initio phonon dispersions of single-wall carbon nanotubes[J]. PHYSICAL REVIEW B,2004,69(23).
APA	Ye, LH,Liu, BG,Wang, DS,&Han, R.(2004).Ab initio phonon dispersions of single-wall carbon nanotubes.PHYSICAL REVIEW B,69(23).
MLA	Ye, LH,et al."Ab initio phonon dispersions of single-wall carbon nanotubes".PHYSICAL REVIEW B 69.23(2004).