A First-Principles Multiscale Framework for Topological Superconductivity

Abstract

A microscopic understanding of topological superconductivity (TSC) in real materials requires a materials-informed approach that integrates first-principles electronic structure, superconductivity, and topology within a unified computational framework. Here, we develop such an approach by combining density functional theory, Wannier-based low-energy Hamiltonians, Bogoliubov-de Gennes theory, and Matsubara Green's-function-based Chern number calculations performed directly on realistic multiorbital superconducting Hamiltonians. We apply this framework to bulk-like and monolayer FeTeSe and to FeSe/GaAs heterostructures, enabling a unified investigation of both intrinsic and proximity-induced topological superconductivity. We identify key electronic-structure ingredients that promote robust TSC, including Rashba-active states near the Fermi level, strong induced superconducting pairing, and substantial orbital hybridization between spin-orbit-active and superconducting sectors. Guided by these design principles, we predict multiple topological superconducting phases in Fe-based materials and demonstrate that FeSe/GaAs heterostructures are particularly promising, exhibiting topological transitions at experimentally accessible chemical potentials and low Zeeman fields. Complementing the theoretical predictions, we demonstrate the growth and structural characterization of FeSe/GaAs heterostructures, establishing the experimental feasibility of the proposed materials platform. Our results provide a quantitative route for engineering and screening candidate Majorana materials and heterostructures directly from realistic electronic structures and establish a foundation for future materials-by-design approaches to topological superconductivity.

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BibTeX RIS

BibTeX

@misc{jacobs2026firstprinciples,
  title = {{A First-Principles Multiscale Framework for Topological Superconductivity}},
  author = {Christopher L. Jacobs and Baishali Mandal and Taehwan Jung and Purna P. Paudel and Jason Kawasaki and Tudor D. Stanescu and Subhasish Mandal},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.10381},
  eprint = {2609.10381},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.10381},
  note = {CC BY 4.0},
}

RIS

TY  - UNPB
TI  - A First-Principles Multiscale Framework for Topological Superconductivity
AU  - Christopher L. Jacobs
AU  - Baishali Mandal
AU  - Taehwan Jung
AU  - Purna P. Paudel
AU  - Jason Kawasaki
AU  - Tudor D. Stanescu
AU  - Subhasish Mandal
PY  - 2026
DA  - 2026/09/09
PB  - arXiv
DO  - 10.48550/arxiv.2609.10381
UR  - https://arxiv.org/abs/2609.10381
AB  - A microscopic understanding of topological superconductivity (TSC) in real materials requires a materials-informed approach that integrates first-principles electronic structure, superconductivity, and topology within a unified computational framework. Here, we develop such an approach by combining density functional theory, Wannier-based low-energy Hamiltonians, Bogoliubov-de Gennes theory, and Matsubara Green's-function-based Chern number calculations performed directly on realistic multiorbital superconducting Hamiltonians. We apply this framework to bulk-like and monolayer FeTeSe and to FeSe/GaAs heterostructures, enabling a unified investigation of both intrinsic and proximity-induced topological superconductivity. We identify key electronic-structure ingredients that promote robust TSC, including Rashba-active states near the Fermi level, strong induced superconducting pairing, and substantial orbital hybridization between spin-orbit-active and superconducting sectors. Guided by these design principles, we predict multiple topological superconducting phases in Fe-based materials and demonstrate that FeSe/GaAs heterostructures are particularly promising, exhibiting topological transitions at experimentally accessible chemical potentials and low Zeeman fields. Complementing the theoretical predictions, we demonstrate the growth and structural characterization of FeSe/GaAs heterostructures, establishing the experimental feasibility of the proposed materials platform. Our results provide a quantitative route for engineering and screening candidate Majorana materials and heterostructures directly from realistic electronic structures and establish a foundation for future materials-by-design approaches to topological superconductivity.
ER  -

Abstract

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