Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 45, Issue 2, Pages 115-121Publisher
WILEY
DOI: 10.1002/jcc.27222
Keywords
h-BN; DFT; exfoliation energy; quantum Monte Carlo; van der Waals
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This paper investigates the accuracy of different DFT-based computational approaches in calculating the equilibrium lattice constants and exfoliation energy of hexagonal boron nitride (h-BN). The results are compared with experiments and reference QMC calculations to evaluate the accuracy of these computational methods.
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 +/- 2 meV/atom (-0.38 +/- 0.02 J/m(2)).
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