A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3
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. Ou...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-03-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-00998-6 |
| _version_ | 1797859892997914624 |
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| author | Benjamin Cohen-Stead Kipton Barros Richard Scalettar Steven Johnston |
| author_facet | Benjamin Cohen-Stead Kipton Barros Richard Scalettar Steven Johnston |
| author_sort | Benjamin Cohen-Stead |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-09T21:36:56Z |
| format | Article |
| id | doaj.art-848878272a3149df91038d08d2bcbb7e |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-04-09T21:36:56Z |
| publishDate | 2023-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-848878272a3149df91038d08d2bcbb7e2023-03-26T11:14:44ZengNature Portfolionpj Computational Materials2057-39602023-03-01911910.1038/s41524-023-00998-6A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3Benjamin Cohen-Stead0Kipton Barros1Richard Scalettar2Steven Johnston3Department of Physics and Astronomy, The University of TennesseeTheoretical Division and CNLS, Los Alamos National LaboratoryDepartment of Physics and Astronomy, University of CaliforniaDepartment of Physics and Astronomy, The University of TennesseeAbstract 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.https://doi.org/10.1038/s41524-023-00998-6 |
| spellingShingle | Benjamin Cohen-Stead Kipton Barros Richard Scalettar Steven Johnston A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3 npj Computational Materials |
| title | A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3 |
| title_full | A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3 |
| title_fullStr | A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3 |
| title_full_unstemmed | A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3 |
| title_short | A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3 |
| title_sort | hybrid monte carlo study of bond stretching electron phonon interactions and charge order in babio3 |
| url | https://doi.org/10.1038/s41524-023-00998-6 |
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