Van der Waals interaction in a boron nitride bilayer

Cheng Rong Hsing; Ching Cheng; Jyh Pin Chou; Chun Ming Chang; Ching Ming Wei

doi:10.1088/1367-2630/16/11/113015

Van der Waals interaction in a boron nitride bilayer

Cheng Rong Hsing^*, Ching Cheng, Jyh Pin Chou, Chun Ming Chang, Ching Ming Wei

^*Corresponding author for this work

Research output: Contribution to journal › Journal Article › peer-review

40 Scopus citations

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.

Original language	English
Article number	113015
Journal	New Journal of Physics
Volume	16
DOIs	https://doi.org/10.1088/1367-2630/16/11/113015
State	Published - 07 11 2014
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2014 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.

Keywords

boron nitride bilayer
density functional theory
quantum Monte Carlo methods
van der Waals interaction

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10.1088/1367-2630/16/11/113015

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title = "Van der Waals interaction in a boron nitride bilayer",

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.",

keywords = "boron nitride bilayer, density functional theory, quantum Monte Carlo methods, van der Waals interaction",

author = "Hsing, {Cheng Rong} and Ching Cheng and Chou, {Jyh Pin} and Chang, {Chun Ming} and Wei, {Ching Ming}",

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month = nov,

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doi = "10.1088/1367-2630/16/11/113015",

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T1 - Van der Waals interaction in a boron nitride bilayer

AU - Hsing, Cheng Rong

AU - Cheng, Ching

AU - Chou, Jyh Pin

AU - Chang, Chun Ming

AU - Wei, Ching Ming

PY - 2014/11/7

Y1 - 2014/11/7

N2 - 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.

AB - 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.

KW - boron nitride bilayer

KW - density functional theory

KW - quantum Monte Carlo methods

KW - van der Waals interaction

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DO - 10.1088/1367-2630/16/11/113015

M3 - 文章

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SN - 1367-2630

VL - 16

JO - New Journal of Physics

JF - New Journal of Physics

M1 - 113015

ER -

Van der Waals interaction in a boron nitride bilayer

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Keywords

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