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

TL;DR

This study investigates the quasiparticle electronic structure of hexagonal boron nitride using a nonlocal correlation density functional approach, enhancing accuracy and agreement with GW calculations and experiments.

Contribution

It introduces a van der Waals density functional method combined with Koopmans-integer DFT to improve quasiparticle energy predictions in layered materials.

Findings

KI-CX improves quasiparticle energy estimates for h-BN.

Results align well with GW calculations and experimental data.

Interlayer coupling effects are effectively captured.

Abstract

We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start with the consistent-exchange vdW-DF-cx version [PRB 89, 035412 (2014)] of the van der Waals density functional (vdW-DF) method [JPCM 39, 390001 (2020)] for exchange-correlation (XC) functional design and enforce piece-wise linearity in the energy changes with partial charging, using the Koopmans-integer (KI) DFT framework [JCTC 19, 7079 (2023)]. Our approach and results (denoted KI-CX) extends present-standard use of KI DFT (denoted KI-PBE as it is based on the semilocal PBE [PRL 77, 3865 (1996)] XC functional) to capture, for example, the impact of the interlayer coupling on the QPs. We contrast KI-CX and KI-PBE results for the QP band-structure and compare with both $GW$ calculations and experimental observations of the (direct and indirect) QP gaps. We find that KI-CX brings improvements in the h-BN QP energy description and generally agrees with $GW$ studies.