Journal
NPJ COMPUTATIONAL MATERIALS
Volume 9, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41524-023-00998-6
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This study investigates the relationship between electron-phonon interactions and charge-density-wave order in the bismuthate family of high-temperature superconductors. The results demonstrate that coupling to the bond-stretching modes is sufficient to reproduce the CDW transition in this system, despite a relatively small coupling. Additionally, the transition deviates from the weak-coupling Peierls' picture. This work highlights the importance of off-diagonal e-ph interactions in establishing the bismuthate phase diagram.
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(sigma) 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 PLANCK CONSTANT OVER TWO PI omega(0) = 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.
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