http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation
Leconte, Nicolas,Jung, Jeil,Lebè,gue, Sé,bastien,Gould, Tim American Physical Society 2017 Physical review. B Vol.96 No.19
<P>Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two-dimensional material assemblies where long-range moire 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 LDAestimates 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.</P>