Van der Waals interaction in a boron nitride bilayer
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,...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2014-01-01
|
| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/16/11/113015 |
| _version_ | 1827874235344748544 |
|---|---|
| author | Cheng-Rong Hsing Ching Cheng Jyh-Pin Chou Chun-Ming Chang Ching-Ming Wei |
| author_facet | Cheng-Rong Hsing Ching Cheng Jyh-Pin Chou Chun-Ming Chang Ching-Ming Wei |
| author_sort | Cheng-Rong Hsing |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-12T16:49:22Z |
| format | Article |
| id | doaj.art-32195a052de44038914f5cb4b2145af4 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:49:22Z |
| publishDate | 2014-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-32195a052de44038914f5cb4b2145af42023-08-08T11:23:23ZengIOP PublishingNew Journal of Physics1367-26302014-01-01161111301510.1088/1367-2630/16/11/113015Van der Waals interaction in a boron nitride bilayerCheng-Rong Hsing0Ching Cheng1Jyh-Pin Chou2Chun-Ming Chang3Ching-Ming Wei4Institute of Atomic and Molecular Sciences , Academia Sinica, Taipei 10617, TaiwanDepartment of Physics, National Cheng Kung University , Tainan City 70101, TaiwanInstitute of Atomic and Molecular Sciences , Academia Sinica, Taipei 10617, TaiwanDepartment of Physics, National Dong Hwa University , Hualien 974, TaiwanInstitute of Atomic and Molecular Sciences , Academia Sinica, Taipei 10617, TaiwanWe 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.https://doi.org/10.1088/1367-2630/16/11/113015van der Waals interactionboron nitride bilayerquantum Monte Carlo methodsdensity functional theory71.15.Nc02.70.Ss |
| spellingShingle | Cheng-Rong Hsing Ching Cheng Jyh-Pin Chou Chun-Ming Chang Ching-Ming Wei Van der Waals interaction in a boron nitride bilayer New Journal of Physics van der Waals interaction boron nitride bilayer quantum Monte Carlo methods density functional theory 71.15.Nc 02.70.Ss |
| title | Van der Waals interaction in a boron nitride bilayer |
| title_full | Van der Waals interaction in a boron nitride bilayer |
| title_fullStr | Van der Waals interaction in a boron nitride bilayer |
| title_full_unstemmed | Van der Waals interaction in a boron nitride bilayer |
| title_short | Van der Waals interaction in a boron nitride bilayer |
| title_sort | van der waals interaction in a boron nitride bilayer |
| topic | van der Waals interaction boron nitride bilayer quantum Monte Carlo methods density functional theory 71.15.Nc 02.70.Ss |
| url | https://doi.org/10.1088/1367-2630/16/11/113015 |
| work_keys_str_mv | AT chengronghsing vanderwaalsinteractioninaboronnitridebilayer AT chingcheng vanderwaalsinteractioninaboronnitridebilayer AT jyhpinchou vanderwaalsinteractioninaboronnitridebilayer AT chunmingchang vanderwaalsinteractioninaboronnitridebilayer AT chingmingwei vanderwaalsinteractioninaboronnitridebilayer |