A Coherent Theory for Superconductivity through Integration of Bardeen-Cooper-Schrieffer Theory and Density Functional Theory

• URL: http://arxiv.org/abs/2404.00719v2
• Date: Tue, 19 Nov 2024 02:10:02 GMT
• Title: A Coherent Theory for Superconductivity through Integration of Bardeen-Cooper-Schrieffer Theory and Density Functional Theory
• Authors: Zi-Kui Liu, Shun-Li Shang,
• Abstract summary: A coherent theory for superconductivity of both conventional and unconventional superconductors is currently lacking. We propose an integrated theory based on the Bardeen-Cooper-Schrieffer (BCS) theory and density functional theory (DFT) Our integrated theory is validated for 13 conventional superconductors of 18 pure elements examined in this work, including the predicted superconductivity in Cu, Ag, Au, Sb, and Bi at 0 K and 0 GPa, and one unconventional superconductor, YBCO7.
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• Abstract: A coherent theory for superconductivity of both conventional and unconventional superconductors is currently lacking. We propose an integrated theory based on the Bardeen-Cooper-Schrieffer (BCS) theory and density functional theory (DFT), suggesting that superconductivity originates from the formation of a symmetry-broken superconducting configuration (SCC) due to atomic perturbation of the normal conducting configuration (NCC). This perturbation creates straight one-dimensional tunnels (SODTs) for electrons and/or holes, which act as resistance-free superhighways, akin to Cooper pairs in the BCS theory. The formation of SODTs implies that the electron-phonon interaction in the BCS theory can be predicted by the difference in charge densities between SCC and NCC through DFT. Our integrated theory highlights that in conventional superconductors, SODTs are part of the bulk material and are easily disrupted by phonon vibrations, resulting in a low critical superconducting temperature (Tc). Conversely, in unconventional superconductors such as YBa2Cu3O7 (YBCO7), SODTs are protected by a layered pontoon structure with very weak bonding to the bulk material, maintaining stability at higher temperatures and leading to a much higher Tc. This integrated theory is validated for 13 conventional superconductors of 18 pure elements examined in this work, including the predicted superconductivity in Cu, Ag, Au, Sb, and Bi at 0 K and 0 GPa, and one unconventional superconductor, YBCO7. Our discovery indicates that DFT can be a practical tool for predicting superconductors, enabling a systematic search for new superconducting materials in the future.

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