Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
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arXiv
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| Format: | Preprint |
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2025
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| author | LaBollita, Harrison Lee-Hand, Jeremy Kugler, Fabian B. Van Muñoz, Lorenzo Beck, Sophie Hampel, Alexander Kaye, Jason Georges, Antoine Dreyer, Cyrus E. |
| author_facet | LaBollita, Harrison Lee-Hand, Jeremy Kugler, Fabian B. Van Muñoz, Lorenzo Beck, Sophie Hampel, Alexander Kaye, Jason Georges, Antoine Dreyer, Cyrus E. |
| contents | While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to low temperatures have seen significantly less development. The case of high-conductivity, moderately correlated materials characterized by low scattering rates is particularly challenging, since exquisite numerical precision of the low-energy electronic structure is required. Recent methodological advancements to density-functional theory combined with dynamical mean-field theory (DFT+DMFT), including adaptive Brillouin-zone integration and numerically precise self-energies, enable a rigorous investigation of electron-electron scattering in such materials. In particular, these tools may be leveraged to perform a robust scattering-rate analysis on both real- and imaginary-frequency axes. Applying this methodology to a subset of ABO$_3$ perovskite oxides -- SrVO$_3$, SrMoO$_3$, PbMoO$_3$, and SrRuO$_3$ -- we demonstrate its ability to qualitatively and quantitatively describe electron-electron contributions to the temperature-dependent direct-current resistivity. This combination of numerical techniques offers fundamental insight into the role of electronic correlations in transport phenomena and provides a predictive tool for identifying materials with potential for technological applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_04508 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites LaBollita, Harrison Lee-Hand, Jeremy Kugler, Fabian B. Van Muñoz, Lorenzo Beck, Sophie Hampel, Alexander Kaye, Jason Georges, Antoine Dreyer, Cyrus E. Materials Science Strongly Correlated Electrons While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to low temperatures have seen significantly less development. The case of high-conductivity, moderately correlated materials characterized by low scattering rates is particularly challenging, since exquisite numerical precision of the low-energy electronic structure is required. Recent methodological advancements to density-functional theory combined with dynamical mean-field theory (DFT+DMFT), including adaptive Brillouin-zone integration and numerically precise self-energies, enable a rigorous investigation of electron-electron scattering in such materials. In particular, these tools may be leveraged to perform a robust scattering-rate analysis on both real- and imaginary-frequency axes. Applying this methodology to a subset of ABO$_3$ perovskite oxides -- SrVO$_3$, SrMoO$_3$, PbMoO$_3$, and SrRuO$_3$ -- we demonstrate its ability to qualitatively and quantitatively describe electron-electron contributions to the temperature-dependent direct-current resistivity. This combination of numerical techniques offers fundamental insight into the role of electronic correlations in transport phenomena and provides a predictive tool for identifying materials with potential for technological applications. |
| title | Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2505.04508 |