期刊
PHYSICAL REVIEW B
卷 101, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.045428
关键词
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资金
- National Natural Science Foundation of China [11702132, 51535005]
- Natural Science Foundation of Jiangsu Province [BK20170770]
- Research Fund of State Key Laboratory of Mechanics and Control of Mechanical Structures [MCMS-I-0418Y01, MCMS-0417G01]
- China Postdoctoral Science Foundation [2016M600408, 2017T100362]
A density functional theory based semiempirical van der Waals (vdW) method with dielectric functions being incorporated is developed for two-dimensional materials. The coefficients of interatomic pairwise potentials are derived from atomic polarizabilities obtained via a Clausius-Mossotti relation dedicated for layered crystals. The method not only can efficiently describe the dispersion energy for a range of planar graphene-like materials at nearly the same accuracy as the adiabatic connection fluctuation-dissipation theorem, but also rationalizes experimentally measured relative interfacial strengths of heterostructures and interlayer registry of hexagonal boron nitride that have plagued other vdW methods.
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