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- W4386944714 abstract "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±$$ -33pm $$ 2 meV/atom (-0.38 ±$$ pm $$ 0.02 J/m 2$$ {}^2 $$ )." @default.
- W4386944714 created "2023-09-23" @default.
- W4386944714 creator A5002091136 @default.
- W4386944714 creator A5010814823 @default.
- W4386944714 creator A5090787949 @default.
- W4386944714 date "2023-09-22" @default.
- W4386944714 modified "2023-09-28" @default.
- W4386944714 title "Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride" @default.
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