期刊
NEW JOURNAL OF PHYSICS
卷 16, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/16/11/113015
关键词
van der Waals interaction; boron nitride bilayer; quantum Monte Carlo methods; density functional theory
资金
- Ministry of Science and Technology of Taiwan [101-2112-M-006-012-MY3, 102-2112-M-001-023-MY3]
- National Center for Theoretical Sciences (NCTS)
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.
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