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
发表期刊PHYSICAL REVIEW B
ISSN2469-9950
卷号96期号:17页码:-
文章类型期刊论文
摘要The 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.
关键词Sheets
DOI10.1103/PhysRevB.96.174101
关键词[WOS]SHEETS
收录类别SCI
语种英语
WOS记录号WOS:000414132800001
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28699
专题中科院上海应用物理研究所2011-2018年
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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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