Revealing Symmetry-broken Superconducting Configurations by Density Functional Theory
arxiv(2024)
摘要
A coherent theory for both conventional and unconventional superconductors is
currently lacking. Here we show that the electron charge densities of Al,
YBa2Cu3O7 (YBCO), and LaH10 along with Pb and Nb3Sn share the same feature of
electron charge gains in their respective superconducting configurations (SCCs)
predicted by first-principles calculations based on the density functional
theory (DFT). It is discovered that the formation of SCCs is due to the local
symmetry breaking from their normal conducting configurations (NCCs), and the
electron charge gains in SCCs form electron tunnels in crystals that resemble
pontoons, thus termed as electron pontoon tunnel (EPT) here. The nuclei
promoting the formation of EPTs in conventional superconductors have strong
bonding with other nuclei, resulting in their EPTs easily destroyed and thus
low superconducting critical temperature (Tc), while in unconventional
superconductor, this bonding is very weak as shown by negative stretching force
constants in YBCO, thus resulting in much higher Tc. The fundamental
understanding of SCCs and the capability to predict them by DFT enable
theoretical search of room temperature superconductors without empirical
models.
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