2017/08/29 by Nicolas Leconte, Jeil Jung, Sébastien Lebègue +2 · 38 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Boron and Carbon Nanomaterials Research #Chemical and Physical Properties of Materials #Condensed matter physics #Diffraction #Graphene research and applications #Lattice constant #Materials science #Molecular physics #Molecule #Physics #Quantum mechanics #Random phase approximation #Stacking #cond-mat.mes-hall #van der Waals force
paper · pdf · doi:10.1103/physrevb.96.195431
published in Physical review. B./Physical review. B 96(19) (American Physical Society) · 10 pages, 6 figures, 2 tables
arxiv created 2017/08/29 · openalex created_date 2017/09/15 · openalex publication_date 2017/11/27 · arxiv updated 2017/12/06 · openalex updated_date 2026/08/05
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two-dimensional material assemblies where long-range moir'e patterns arise due to small lattice constant mismatch or twist angles. Here we study the stacking-dependent interlayer coupling energies between graphene (G) and hexagonal boron nitride (BN) homo- and heterostructures using high-level random-phase approximation (RPA) ab initio calculations. Our results show that although total binding energies within LDA and RPA differ substantially by a factor of 200%--400%, the energy differences as a function of stacking configuration yield nearly constant values with variations smaller than 20%, meaning that LDA estimates are quite reliable. We produce phenomenological fits to these energy differences, which allows us to calculate various properties of interest including interlayer spacing, sliding energetics, pressure gradients, and elastic coefficients to high accuracy. The importance of long-range interactions (captured by RPA but not LDA) on various properties is also discussed. Parametrizations for all fits are provided.