Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA2502LZB" target="_blank" >RIV/61988987:17310/24:A2502LZB - isvavai.cz</a>
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/10.1002/jcc.27222" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/jcc.27222</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.27222" target="_blank" >10.1002/jcc.27222</a>
Alternative languages
Result language
angličtina
Original language name
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride
Original language description
Materials that exhibit both strong covalent and weak van der Waals interactions pose a considerable challenge to many computational methods, such as DFT. This makes assessing the accuracy of calculated properties, such as exfoliation energies in layered materials like hexagonal boron nitride (h-BN) problematic, when experimental data are not available. In this paper, we investigate the accuracy of equilibrium lattice constants and exfoliation energy calculation for various DFT-based computational approaches in bulk h-BN. We contrast these results with available experiments and reference fixed-node diffusion quantum Monte Carlo (QMC) results. From our reference QMC calculation, we obtained an exfoliation energy of -33 meV/atom (-0.38 J/m2).
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA18-25128S" target="_blank" >GA18-25128S: Computational Materials Science of Two Dimensional Crystals and van der Waals Heterostructures</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J COMPUT CHEM
ISSN
0192-8651
e-ISSN
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Volume of the periodical
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Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
115-121
UT code for WoS article
001068267000001
EID of the result in the Scopus database
2-s2.0-85171784981