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Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride
Gong, WB; Zhang, W; Wang, CB; Yao, YG; Lu, WB
2017
Source PublicationPHYSICAL REVIEW B
ISSN2469-9950
Volume96Issue:17Pages:-
Subtype期刊论文
AbstractThe interlayer sliding behaviors of hexagonal boron nitride (h-BN) were investigated via a density functional theory approach with dispersion interaction included. It was found that the self-consistent screening effect (SCS) and the polarizability contractions had significant influences on London dispersion forces, which are responsible for not only the stacking modes but also for the sliding behaviors of h-BN. In consideration of the ionic characteristics of h-BN, surprisingly, the calculated dispersion force was found to dominate the electrostatic interaction along a minimum-energy sliding pathway and make a pronounced contribution (similar to 35%) to the barrier during the constrained sliding. This study demonstrates that the SCS and polarizability contractions play important roles in the sliding behaviors of h-BN and that the long-range dispersion interaction should be carefully treated, even in systems with ionic characteristics.
KeywordSheets
DOI10.1103/PhysRevB.96.174101
WOS KeywordSHEETS
Indexed BySCI
Language英语
WOS IDWOS:000414132800001
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28699
Collection中科院上海应用物理研究所2011-2018年
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GB/T 7714
Gong, WB,Zhang, W,Wang, CB,et al. Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride[J]. PHYSICAL REVIEW B,2017,96(17):-.
APA Gong, WB,Zhang, W,Wang, CB,Yao, YG,&Lu, WB.(2017).Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride.PHYSICAL REVIEW B,96(17),-.
MLA Gong, WB,et al."Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride".PHYSICAL REVIEW B 96.17(2017):-.
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