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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2511.16313 |
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| _version_ | 1866912722992496640 |
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| author | Quintero-Monsebaiz, Raul Hyldgaard, Per |
| author_facet | Quintero-Monsebaiz, Raul Hyldgaard, Per |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_16313 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quasiparticle states of hexagonal BN: A van der Waals density functional study Quintero-Monsebaiz, Raul Hyldgaard, Per Materials Science 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. |
| title | Quasiparticle states of hexagonal BN: A van der Waals density functional study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.16313 |