Electron-Phonon Coupling in Correlated Metals: A Dynamical Mean-Field Theory Study
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866908455239942144 |
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| author | Abramovitch, David J. Coulter, Jennifer Beck, Sophie Millis, Andrew |
| author_facet | Abramovitch, David J. Coulter, Jennifer Beck, Sophie Millis, Andrew |
| contents | Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly correlated materials. Here we define and calculate a version of the EPC applicable beyond band theory by combining first principles density functional theory plus dynamical mean-field theory with finite difference phonon perturbations, presenting results for several representative phonon modes in two materials of interest. In the three-orbital correlated metal SrVO$_3$, we find that intra-V-$t_{2g}$ band correlation significantly increases the coupling of these electrons to a Jahn-Teller phonon mode that splits the degenerate orbital energies, while slightly reducing the coupling associated with a breathing phonon that couples to the charge on each V atom. In the infinite layer cuprate CaCuO$_2$, we find that local correlation within the $d_{x^2-y^2}$ orbital derived band has a modest effect on coupling of near-Fermi surface electrons to optical breathing modes. In both cases, the interaction correction to the electron-phonon coupling predicted by dynamical mean-field theory has a significant dependence on the electronic frequency, arising from a lattice-distortion dependence of the correlated electron dynamics, showing the inadequacy of the simple picture in which correlations change static local susceptibilities. We also show that the electron-phonon scattering and phonon lifetimes associated with these phonon modes are modified by the electronic correlation. Our findings shed light on the material- and mode-specific role of dynamical electronic correlation in electron-phonon coupling and highlight the importance of developing efficient computational methods for treating electron-phonon coupling in correlated materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_03958 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electron-Phonon Coupling in Correlated Metals: A Dynamical Mean-Field Theory Study Abramovitch, David J. Coulter, Jennifer Beck, Sophie Millis, Andrew Strongly Correlated Electrons Materials Science Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly correlated materials. Here we define and calculate a version of the EPC applicable beyond band theory by combining first principles density functional theory plus dynamical mean-field theory with finite difference phonon perturbations, presenting results for several representative phonon modes in two materials of interest. In the three-orbital correlated metal SrVO$_3$, we find that intra-V-$t_{2g}$ band correlation significantly increases the coupling of these electrons to a Jahn-Teller phonon mode that splits the degenerate orbital energies, while slightly reducing the coupling associated with a breathing phonon that couples to the charge on each V atom. In the infinite layer cuprate CaCuO$_2$, we find that local correlation within the $d_{x^2-y^2}$ orbital derived band has a modest effect on coupling of near-Fermi surface electrons to optical breathing modes. In both cases, the interaction correction to the electron-phonon coupling predicted by dynamical mean-field theory has a significant dependence on the electronic frequency, arising from a lattice-distortion dependence of the correlated electron dynamics, showing the inadequacy of the simple picture in which correlations change static local susceptibilities. We also show that the electron-phonon scattering and phonon lifetimes associated with these phonon modes are modified by the electronic correlation. Our findings shed light on the material- and mode-specific role of dynamical electronic correlation in electron-phonon coupling and highlight the importance of developing efficient computational methods for treating electron-phonon coupling in correlated materials. |
| title | Electron-Phonon Coupling in Correlated Metals: A Dynamical Mean-Field Theory Study |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2505.03958 |