Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866913866334601216 |
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| author | Wittemeier, Nils Papior, Nick Brandbyge, Mads Zanolli, Zeila Ordejón, Pablo |
| author_facet | Wittemeier, Nils Papior, Nick Brandbyge, Mads Zanolli, Zeila Ordejón, Pablo |
| contents | We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material modelling, and the DFT+NEGF approach has become a widely-used tool for quantum transport simulation. Exisiting (open source) DFT-based quantum transport codes either model non-equilibrium/finite-bias cases in an approximate way or rely on the collinear spin approximation. Our new implementation closes this gap and enables the TranSIESTA code to use full spinor-wave functions. Thereby it provides a method for transport simulation of topological materials and devices based on spin-orbit coupling (SOC) or non-collinear spins. These materials hold enormous potential for the development of ultra-low energy electronics urgently needed for the design of sustainable technology. The new feature is tested for relevant systems determining magnetoresistance in iron nanostructures and transport properties of a lateral transition metal dichalcogenide heterojunction. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_16162 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA Wittemeier, Nils Papior, Nick Brandbyge, Mads Zanolli, Zeila Ordejón, Pablo Mesoscale and Nanoscale Physics We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material modelling, and the DFT+NEGF approach has become a widely-used tool for quantum transport simulation. Exisiting (open source) DFT-based quantum transport codes either model non-equilibrium/finite-bias cases in an approximate way or rely on the collinear spin approximation. Our new implementation closes this gap and enables the TranSIESTA code to use full spinor-wave functions. Thereby it provides a method for transport simulation of topological materials and devices based on spin-orbit coupling (SOC) or non-collinear spins. These materials hold enormous potential for the development of ultra-low energy electronics urgently needed for the design of sustainable technology. The new feature is tested for relevant systems determining magnetoresistance in iron nanostructures and transport properties of a lateral transition metal dichalcogenide heterojunction. |
| title | Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2501.16162 |