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Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride

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Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride. / Hunt, Ryan James; Monserrat, Bartomeu; Zolyomi, Viktor; Drummond, Neil.

In: Physical Review B: Condensed Matter and Materials Physics, Vol. 101, 205115, 22.05.2020.

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@article{dec2a395a3194234be82b7c0fa4c057c,
title = "Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride",
abstract = "We report diffusion quantum Monte Carlo (DMC) and many-body GW calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. GW predicts much smaller quasiparticle gaps at both the single-shot G0W0 and the partially self-consistent GW0 levels. In contrast, solving the Bethe-Salpeter equation on top of the GW0 calculation yields an exciton binding energy for the direct exciton at the K point in close agreement with the DMC value. Vibrational renormalization of the electronic band gap is found to be significant in both the monolayer and the bulk. Taking vibrational effects into account, DMC overestimates the band gap of bulk hBN, while GW theory underestimates it.",
author = "Hunt, {Ryan James} and Bartomeu Monserrat and Viktor Zolyomi and Neil Drummond",
note = "{\textcopyright} 2020 American Physical Society ",
year = "2020",
month = may,
day = "22",
doi = "10.1103/PhysRevB.101.205115",
language = "English",
volume = "101",
journal = "Physical Review B: Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",

}

RIS

TY - JOUR

T1 - Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride

AU - Hunt, Ryan James

AU - Monserrat, Bartomeu

AU - Zolyomi, Viktor

AU - Drummond, Neil

N1 - © 2020 American Physical Society

PY - 2020/5/22

Y1 - 2020/5/22

N2 - We report diffusion quantum Monte Carlo (DMC) and many-body GW calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. GW predicts much smaller quasiparticle gaps at both the single-shot G0W0 and the partially self-consistent GW0 levels. In contrast, solving the Bethe-Salpeter equation on top of the GW0 calculation yields an exciton binding energy for the direct exciton at the K point in close agreement with the DMC value. Vibrational renormalization of the electronic band gap is found to be significant in both the monolayer and the bulk. Taking vibrational effects into account, DMC overestimates the band gap of bulk hBN, while GW theory underestimates it.

AB - We report diffusion quantum Monte Carlo (DMC) and many-body GW calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. GW predicts much smaller quasiparticle gaps at both the single-shot G0W0 and the partially self-consistent GW0 levels. In contrast, solving the Bethe-Salpeter equation on top of the GW0 calculation yields an exciton binding energy for the direct exciton at the K point in close agreement with the DMC value. Vibrational renormalization of the electronic band gap is found to be significant in both the monolayer and the bulk. Taking vibrational effects into account, DMC overestimates the band gap of bulk hBN, while GW theory underestimates it.

U2 - 10.1103/PhysRevB.101.205115

DO - 10.1103/PhysRevB.101.205115

M3 - Journal article

VL - 101

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

M1 - 205115

ER -