Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride

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 2 meV/atom (‐0.380.02 J/m).