Transport Hamiltonians for helical spintronics: Derivation from symmetries

Symmetry alone imposes a sharp constraint on spin-dependent transport in helical structures: for an ideal double helix with equivalent strands, tunneling between strands is necessarily spin-flipping, while spin-conserving inter-strand hopping is symmetry-forbidden. We elevate this statement into a constructive modeling program by deriving tight-binding transport Hamiltonians directly in real space from the line-group symmetries of single and double helices, supplemented by time-reversal invariance. The result is a symmetry-complete nearest-neighbor parametrization for mobile π-like (pz) orbitals: intra-strand motion admits both spin-preserving and spin-flip channels, whereas the inter-strand sector of the symmetric double helix is purely spin-active. We further provide a microscopic Slater-Koster interpretation of the allowed couplings, identifying s-p-d pathways in which atomic spin-orbit interaction cooperates with the intrinsic inversion-asymmetry field of the helix, so that Rashba-like terms emerge as an internal consequence of chirality rather than as an externally imposed ingredient. Finally, we give compact Bloch Hamiltonians and the corresponding momentum-dependent effective spin-orbit fields that determine band splittings and spin textures, establishing a controlled baseline for parameterization and quantum-transport modeling of DNA-like helices.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-04-28
DOI
https://doi.org/10.1063/5.0333936
Primary Topic
Molecular Junctions and Nanostructures
Type
article
Field-Weighted Citation Impact
0.00

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article

Transport Hamiltonians for helical spintronics: Derivation from symmetries

Denis Kochan, Valeria Bedoya, Pablo Mendieta-Alvarez, Ernesto Medina
The Journal of Chemical Physics
Molecular Junctions and Nanostructures
article

Transport Hamiltonians for helical spintronics: Derivation from symmetries

Denis Kochan, Valeria Bedoya, Pablo Mendieta-Alvarez, Ernesto Medina
article en

Abstract

Symmetry alone imposes a sharp constraint on spin-dependent transport in helical structures: for an ideal double helix with equivalent strands, tunneling between strands is necessarily spin-flipping, while spin-conserving inter-strand hopping is symmetry-forbidden. We elevate this statement into a constructive modeling program by deriving tight-binding transport Hamiltonians directly in real space from the line-group symmetries of single and double helices, supplemented by time-reversal invariance. The result is a symmetry-complete nearest-neighbor parametrization for mobile π-like (pz) orbitals: intra-strand motion admits both spin-preserving and spin-flip channels, whereas the inter-strand sector of the symmetric double helix is purely spin-active. We further provide a microscopic Slater-Koster interpretation of the allowed couplings, identifying s-p-d pathways in which atomic spin-orbit interaction cooperates with the intrinsic inversion-asymmetry field of the helix, so that Rashba-like terms emerge as an internal consequence of chirality rather than as an externally imposed ingredient. Finally, we give compact Bloch Hamiltonians and the corresponding momentum-dependent effective spin-orbit fields that determine band splittings and spin textures, establishing a controlled baseline for parameterization and quantum-transport modeling of DNA-like helices.

The Journal of Chemical PhysicsVol. 164(16)
Institute of Chemistry of the Slovak Academy of Sciences (SK), Slovak Academy of Sciences (SK), Universidad San Francisco de Quito (EC), National Cheng Kung University (TW)
National Science and Technology Council, Agentúra na Podporu Výskumu a Vývoja
Openalex Percentile: Top 8%
Molecular Junctions and Nanostructures
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