| Autor: |
Benjamin Cohen-Stead, Kipton Barros, Richard Scalettar, Steven Johnston |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
npj Computational Materials, Vol 9, Iss 1, Pp 1-9 (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2057-3960 |
| DOI: |
10.1038/s41524-023-00998-6 |
| Popis: |
Abstract The relationship between electron–phonon (e-ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte Carlo calculations for the parent compound BaBiO3. Our model includes the Bi 6s and O 2p σ orbitals and coupling to the Bi-O bond-stretching branch of optical phonons via modulations of the Bi-O hopping integral. We simulate three-dimensional clusters of up to 4000 orbitals, with input model parameters taken from ab initio electronic structure calculations and a phonon energy ℏΩ0 = 60 meV. Our results demonstrate that the coupling to the bond-stretching modes is sufficient to reproduce the CDW transition in this system, despite a relatively small dimensionless coupling. We also find that the transition deviates from the weak-coupling Peierls’ picture. This work demonstrates that off-diagonal e-ph interactions in orbital space are vital in establishing the bismuthate phase diagram. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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