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Quasiparticle states of hexagonal BN: A van der Waals density functional study

Raul Quintero-Monsebaiz* and Per Hyldgaard†

  • *Contact author: raulq@chalmers.se
  • †Contact author: hyldgaar@chalmers.se
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Phys. Rev. B 113, 195127 – Published 18 May, 2026

DOI: https://doi.org/10.1103/bl2s-c8w7

Abstract

We compute and track the impact of truly nonlocal-correlation effects on the quasiparticle (QP) band structure of hexagonal boron-nitride (h-BN) systems. To that end, we start with the consistent-exchange vdW-DF-cx version [K. Berland et al., Phys. Rev. B 89, 035412 (2014)] of the van der Waals (vdW) density functional (vdW-DF) method for exchange-correlation (XC) functional design and enforce piecewise linearity in the energy changes with partial charging, using the Koopmans-integer (KI) DFT framework [E. B. Linscott et al., J. Chem. Theory Comput. 19, 7097 (2023)]. Our approach and results, denoted KI-CX(CX) to emphasize the importance of consistency in structure and QP predictions, extends present-standard use of KI DFT, denoted KI-PBE (as it is based on the semilocal PBE XC functional but computed at the experimental structure), to capture, for example, the impact of the interlayer coupling on the QP band structure, including a full account of vdW signatures. We find that KI-CX(CX) predictions generally agree with GW studies and also with recent experimental data for bulk h-BN. We contrast QP predictions obtained in KI-CX(CX) and KI-PBE and well as in KI-PBE(PBE) (that is, KI-PBE studies based the PBE structure) and we correlate these with the core (vdW) nature of differences between the PBE and CX functionals. This analysis permits us to provide a precise discussion of what are direct and indirect vdW signatures in these layered systems and to define a new QP-based method, also denoted KI-CX(CX), for testing quality and consistency in XC functionals.

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Phys. Rev. B 113, 195127– Published 18 May, 2026
  • Received 19 November 2025
  • Revised 8 March 2026
  • Accepted 16 April 2026
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