Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory

• URL: http://arxiv.org/abs/2404.00719v4
• Date: Sun, 16 Feb 2025 17:19:13 GMT
• Title: Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
• Authors: Zi-Kui Liu, Shun-Li Shang,
• Abstract summary: A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration due to atomic perturbation of the normal conducting configuration. The present work highlights that in conventional superconductors, SODTs are embedded within the bulk materials and are easily destroyed by phonon vibrations. In unconventional superconductors such as YBa2Cu3O7 (YBCO7), SODTs are protected by a layered pontoon structure with very weak bonding to the bulk materials.
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• Abstract: A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises 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 charge density of electrons and/or holes as revealed by the calculations based on density functional theory (DFT). The SODTs act as resistance-free superhighways and are correlated to the Cooper pairs in the Bardeen-Cooper-Schrieffer (BCS) theory. The formation of SODTs implies that the electron-phonon interaction in the BCS theory can be represented by the difference in charge densities between SCC and NCC predicted by DFT. The present work highlights that in conventional superconductors, SODTs are embedded within the bulk materials and are easily destroyed by phonon vibrations, resulting in a low critical superconducting temperature (T_C). Conversely, in unconventional superconductors such as YBa2Cu3O7 (YBCO7), SODTs are protected by a layered pontoon structure with very weak bonding to the bulk materials, maintaining SODTs' stability at higher temperatures and leading to a much higher T_C. The present approach is validated for 13 conventional superconductors of 18 pure elements examined in this work, including the presently predicted superconductivity in Cu, Ag, Au, Sb, and Bi at 0 K and 0 GPa, and one unconventional superconductor of 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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