Importance of effective Coulomb interactions for Tc in cuprates
Abstract
Cuprate superconductors exhibit the highest observed superconducting Tc at atmospheric pressure. However, the magnitude of Tc varies significantly between different cuprates. At present, it is unclear what properties of the crystal structure affect Tc most strongly, yet such an understanding must underpin any efforts toward high-Tc materials design. To address this issue, we perform a large scale systematic study, employing a combination of data collection, state-of-the-art numerical methods, and statistical analysis. We identify about 40 different cuprate compounds, and we compile detailed data about their Tc's and crystal structures from literature and the available databases. Using a fully automated procedure, for each compound we compute the DFT bandstructure and downfold it to two of the most commonly studied low-energy lattice models, namely the single-band Hubbard and the three-band Emery models. The downfolding is based on the approach of MLWFs and cRPA. Finally, we apply a thorough and unbiased statistical analysis to investigate the correlations between the experimentally measured Tc's and the computed parameters of our theoretical models. Our data indicates that more sophisticated models might be needed to describe all cuprates on the same footing. Nevertheless, we find that Tc scales well with simple functions of model parameters. We confirm a previously observed trend that t' in the single-band model correlates with the experimental Tc, and we find that Tc appears to vanish below a finite value of t', in agreement with recent ground-state calculations for the Hubbard model. However, we find that the coupling strength also plays a role: throughout our entire dataset, Tc correlates the most with the Coulomb coupling on the p-orbitals in the 3-band model, highlighting the importance of the oxygen sites in the copper-oxide planes.
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BibTeX
@misc{vucicevic2026importance,
title = {{Importance of effective Coulomb interactions for $T_c$ in cuprates}},
author = {Jakša Vučičević and Upendra Kumar and Chia-Nan Yeh and Miguel A. Morales and Malte Rösner},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2606.21323},
eprint = {2606.21323},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.21323},
}
RIS
TY - UNPB
TI - Importance of effective Coulomb interactions for T_c in cuprates
AU - Jakša Vučičević
AU - Upendra Kumar
AU - Chia-Nan Yeh
AU - Miguel A. Morales
AU - Malte Rösner
PY - 2026
DA - 2026/10/23
PB - arXiv
DO - 10.48550/arxiv.2606.21323
UR - https://arxiv.org/abs/2606.21323
AB - Cuprate superconductors exhibit the highest observed superconducting T_c at atmospheric pressure. However, the magnitude of T_c varies significantly between different cuprates. At present, it is unclear what properties of the crystal structure affect T_c most strongly, yet such an understanding must underpin any efforts toward high-T_c materials design. To address this issue, we perform a large scale systematic study, employing a combination of data collection, state-of-the-art numerical methods, and statistical analysis. We identify about 40 different cuprate compounds, and we compile detailed data about their T_c's and crystal structures from literature and the available databases. Using a fully automated procedure, for each compound we compute the DFT bandstructure and downfold it to two of the most commonly studied low-energy lattice models, namely the single-band Hubbard and the three-band Emery models. The downfolding is based on the approach of MLWFs and cRPA. Finally, we apply a thorough and unbiased statistical analysis to investigate the correlations between the experimentally measured T_c's and the computed parameters of our theoretical models. Our data indicates that more sophisticated models might be needed to describe all cuprates on the same footing. Nevertheless, we find that T_c scales well with simple functions of model parameters. We confirm a previously observed trend that t' in the single-band model correlates with the experimental T_c, and we find that T_c appears to vanish below a finite value of t', in agreement with recent ground-state calculations for the Hubbard model. However, we find that the coupling strength also plays a role: throughout our entire dataset, T_c correlates the most with the Coulomb coupling on the p-orbitals in the 3-band model, highlighting the importance of the oxygen sites in the copper-oxide planes.
ER -