A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3

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Open Access

24 March 2023

journal article
research article
Published by Springer Nature in npj Computational Materials

Vol. 9 (1) , 1-9
DOI:10.1038/s41524-023-00998-6

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 6sand O 2p_σorbitals 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-diagonale-ph interactions in orbital space are vital in establishing the bismuthate phase diagram.

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Funding Information

U.S. Department of Energy (DE-SC0022311, DE-SC0022311, DE-SC0022311, DE-SC0022311)

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