A non-equilibrium quantum transport framework for spintronic devices with dynamical correlations
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917099994087424 |
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| author | Nell, Declan Radonjic, Milos Rungger, Ivan Chioncel, Liviu Sanvito, Stefano Droghetti, Andrea |
| author_facet | Nell, Declan Radonjic, Milos Rungger, Ivan Chioncel, Liviu Sanvito, Stefano Droghetti, Andrea |
| contents | Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact charge and spin transport. Existing {\it ab initio} methods either capture bias-dependent transport but neglect dynamical correlations or include correlations but are restricted to equilibrium or linear-response regimes. To overcome these limitations, we present a framework for steady-state quantum transport, combining density functional theory (DFT), the non-equilibrium Greens' function (NEGF) method, and dynamical mean-field theory (DMFT). The framework is then applied to Cu/Co/vacuum/Cu and an Fe/MgO/Fe tunnel junction. In Co, correlations drive a transition from Fermi-liquid to non-Fermi-liquid behavior under finite bias, due to scattering of electrons with electron-hole pairs. In contrast, in the Fe/MgO/Fe junction, correlation effects are weaker: Fe remains close to equilibrium even at large biases. Nevertheless, inelastic scattering can still induce partly incoherent transport that modifies the device's response to the external bias. Overall, our framework provides a route to model spintronic devices beyond single-particle descriptions, while also suggesting new interpretations of experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_18442 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A non-equilibrium quantum transport framework for spintronic devices with dynamical correlations Nell, Declan Radonjic, Milos Rungger, Ivan Chioncel, Liviu Sanvito, Stefano Droghetti, Andrea Strongly Correlated Electrons Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact charge and spin transport. Existing {\it ab initio} methods either capture bias-dependent transport but neglect dynamical correlations or include correlations but are restricted to equilibrium or linear-response regimes. To overcome these limitations, we present a framework for steady-state quantum transport, combining density functional theory (DFT), the non-equilibrium Greens' function (NEGF) method, and dynamical mean-field theory (DMFT). The framework is then applied to Cu/Co/vacuum/Cu and an Fe/MgO/Fe tunnel junction. In Co, correlations drive a transition from Fermi-liquid to non-Fermi-liquid behavior under finite bias, due to scattering of electrons with electron-hole pairs. In contrast, in the Fe/MgO/Fe junction, correlation effects are weaker: Fe remains close to equilibrium even at large biases. Nevertheless, inelastic scattering can still induce partly incoherent transport that modifies the device's response to the external bias. Overall, our framework provides a route to model spintronic devices beyond single-particle descriptions, while also suggesting new interpretations of experiments. |
| title | A non-equilibrium quantum transport framework for spintronic devices with dynamical correlations |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2511.18442 |