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<p>Predicting superconducting properties from first principles—especially in non-equilibrium conditions—is computationally intensive. Here, we propose a more efficient approach by using the electron localization function (ELF) as a proxy for estimating the superconducting critical temperature <i>T</i><sub>C</sub>. Through first-principles calculations, we investigate how coupling conventional superconductors to an optical cavity—without external driving—modifies their phonon properties and electron-phonon interactions via vacuum fluctuations alone. We focus on three representative materials: lead (Pb), niobium (Nb), and magnesium diboride (MgB<sub>2</sub>). Our methodology combines Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), Quantum Electrodynamical Density Functional Theory (QEDFT), and Wannier-based electron-phonon coupling to solve the Eliashberg equations for <i>T</i><sub>C</sub>. For the materials studied here, our results indicate that the ELF captures some trends in the superconducting behavior under light-matter coupling, suggesting it may serve as a low-cost descriptor to guide the screening or design of superconductors in equilibrium and cavity-modified regimes.</p>

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Linking critical temperature with electron localization for cavity-enhanced superconductivity

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月13日

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  • Omid Nourmofidi,
  • Hannes Hübener,
  • E. K. U. Gross,
  • Angel Rubio

摘要

Predicting superconducting properties from first principles—especially in non-equilibrium conditions—is computationally intensive. Here, we propose a more efficient approach by using the electron localization function (ELF) as a proxy for estimating the superconducting critical temperature TC. Through first-principles calculations, we investigate how coupling conventional superconductors to an optical cavity—without external driving—modifies their phonon properties and electron-phonon interactions via vacuum fluctuations alone. We focus on three representative materials: lead (Pb), niobium (Nb), and magnesium diboride (MgB2). Our methodology combines Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), Quantum Electrodynamical Density Functional Theory (QEDFT), and Wannier-based electron-phonon coupling to solve the Eliashberg equations for TC. For the materials studied here, our results indicate that the ELF captures some trends in the superconducting behavior under light-matter coupling, suggesting it may serve as a low-cost descriptor to guide the screening or design of superconductors in equilibrium and cavity-modified regimes.