High-throughput superconducting <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>T</mml:mi> <mml:mi>c</mml:mi> </mml:msub> </mml:math> predictions through density of states rescaling

First-principles computational methods can predict the superconducting critical temperature <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:msub> <a:mi>T</a:mi> <a:mi>c</a:mi> </a:msub> </a:math> of conventional superconductors through the electron-phonon spectral function. Full convergence of this quantity requires Brillouin-zone integration on very dense grids, presenting a bottleneck to high-throughput screening for high- <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"> <b:msub> <b:mi>T</b:mi> <b:mi mathvariant="normal">c</b:mi> </b:msub> </b:math> systems. In this work, we show that an electron-phonon spectral function calculated at low cost on a coarse grid yields accurate <d:math xmlns:d="http://www.w3.org/1998/Math/MathML"> <d:msub> <d:mi>T</d:mi> <d:mi>c</d:mi> </d:msub> </d:math> predictions, provided the function is rescaled to correct for the inaccurate value of the density of states at the Fermi energy on coarser grids. Compared to standard approaches, the method converges rapidly and improves the accuracy of predictions for systems with sharp features in the density of states. This approach can be directly integrated into existing materials screening workflows, enabling the rapid identification of promising candidates that might otherwise be overlooked.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2026-01-26
DOI
https://doi.org/10.1103/82zm-by55
Citations
1
Primary Topic
Physics of Superconductivity and Magnetism
Type
article
Field-Weighted Citation Impact
26.95
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article

High-throughput superconducting <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>T</mml:mi> <mml:mi>c</mml:mi> </mml:msub> </mml:math> predictions through density of states rescaling

Kang Wang, Chris J. Pickard, Anonymous, Bartomeu Monserrat
1 citations
Physical review. B./Physical review. B
Physics of Superconductivity and Magnetism
26.95
article

High-throughput superconducting <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>T</mml:mi> <mml:mi>c</mml:mi> </mml:msub> </mml:math> predictions through density of states rescaling

Kang Wang, Chris J. Pickard, Anonymous, Bartomeu Monserrat
article en
1 citations

Abstract

First-principles computational methods can predict the superconducting critical temperature <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:msub> <a:mi>T</a:mi> <a:mi>c</a:mi> </a:msub> </a:math> of conventional superconductors through the electron-phonon spectral function. Full convergence of this quantity requires Brillouin-zone integration on very dense grids, presenting a bottleneck to high-throughput screening for high- <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"> <b:msub> <b:mi>T</b:mi> <b:mi mathvariant="normal">c</b:mi> </b:msub> </b:math> systems. In this work, we show that an electron-phonon spectral function calculated at low cost on a coarse grid yields accurate <d:math xmlns:d="http://www.w3.org/1998/Math/MathML"> <d:msub> <d:mi>T</d:mi> <d:mi>c</d:mi> </d:msub> </d:math> predictions, provided the function is rescaled to correct for the inaccurate value of the density of states at the Fermi energy on coarser grids. Compared to standard approaches, the method converges rapidly and improves the accuracy of predictions for systems with sharp features in the density of states. This approach can be directly integrated into existing materials screening workflows, enabling the rapid identification of promising candidates that might otherwise be overlooked.

Physical review. B./Physical review. BVol. 113(6)
Tohoku University (JP), University of Cambridge (GB)
Openalex Percentile: Top 1%
Physics of Superconductivity and Magnetism
26.95
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