Van der Waals interaction in a boron nitride bilayer
Journal
New Journal of Physics
Journal Volume
16
ISSN
13672630
Date Issued
2014
Author(s)
Abstract
We have carried out quantum Monte Carlo (QMC) calculations to study the interlayer interaction in a boron nitride (BN) bilayer. The binding energy, 81 meV/2BN after finite-size corrections, was found to be larger than that obtained by density functional theory (DFT) with local density approximation, and smaller than those using van der Waals density functionals, both by considerable amounts. The QMC calculated interaction beyond the equilibrium interlayer separation was found to have a longer-range behavior than all the available DFT schemes. © 2014 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
Subjects
boron nitride bilayer
density functional theory
quantum Monte Carlo methods
van der Waals interaction
SDGs
Publisher
Institute of Physics Publishing
Description
Article number 113015
Type
journal article