Introducing electron correlation in solid-state calculations for superconducting states - Archive ouverte HAL
Communication Dans Un Congrès Année : 2024

Introducing electron correlation in solid-state calculations for superconducting states

Introduction de la corrélation électronique dans les calculs de l'état solide pour les états supraconducteurs

Résumé

Analyzing the electronic localization of superconductors has been recently shown to be relevant for understanding their critical temperature [Nature Communications 12, 5381 (2021) ]. However, these relationships have only been shown at the Kohn-Sham DFT level, where the on-set of strong correlation linked to the superconducting state is missing. In this contribution, we approximate the superconducting gap in order to reconstruct the superconducting one-reduced density matrix (1RDM) from a DFT calculation. This allows us to analyse the electron density and localization in the strong correlation regime. The method is applied to two well known superconductors. Electron localization features along the electron-phonon coupling directions and hydrogen 1cluster formations are observed for different solids. However, in both cases we see that the overall localization channels are not affected by the on-set of superconductivity, explaining the ability of DFT localization channels to characterize the superconducting ones.
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Dates et versions

hal-04705581 , version 1 (23-09-2024)

Identifiants

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Wilver A Muriel, Trinidad Novoa, Carlos Cárdenas, Julia Contreras-García. Introducing electron correlation in solid-state calculations for superconducting states. Faraday discussions on correlated electronic structure, Royal Society of Chemistry, Jul 2024, London, United Kingdom. ⟨10.1039/D4FD00073K⟩. ⟨hal-04705581⟩
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