First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866913894888374272 |
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| author | Yang, Wooil Tiwari, Sabyasachi Giustino, Feliciano Son, Young-Woo |
| author_facet | Yang, Wooil Tiwari, Sabyasachi Giustino, Feliciano Son, Young-Woo |
| contents | The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical properties are closely linked to electronic structures, the Hubbard-corrected density functional perturbation theory (DFPT+$U$) can calculate them at the same level of accuracy. To investigate the effects of $U$ on electron-phonon (el-ph) interactions, we implemented DFPT+$U$ with a Hartree-Fock-based pseudohybrid functional formalism to determine $U$ self-consistently and applied our method to compute optical and transport properties of transparent conductive oxides of CdO and ZnO. For CdO, we find that opening a band gap due to $U$ restores the long-range Fröhlich interaction and that its calculated mobility and absorption spectrum are in excellent agreement with experiments. For ZnO where a band gap already appears at the DFT level, DFPT+$U$ brings the results into much closer alignment with experiment, thus demonstrating improved accuracy of our method in dealing with el-ph interactions in these technologically important materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_08269 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides Yang, Wooil Tiwari, Sabyasachi Giustino, Feliciano Son, Young-Woo Materials Science The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical properties are closely linked to electronic structures, the Hubbard-corrected density functional perturbation theory (DFPT+$U$) can calculate them at the same level of accuracy. To investigate the effects of $U$ on electron-phonon (el-ph) interactions, we implemented DFPT+$U$ with a Hartree-Fock-based pseudohybrid functional formalism to determine $U$ self-consistently and applied our method to compute optical and transport properties of transparent conductive oxides of CdO and ZnO. For CdO, we find that opening a band gap due to $U$ restores the long-range Fröhlich interaction and that its calculated mobility and absorption spectrum are in excellent agreement with experiments. For ZnO where a band gap already appears at the DFT level, DFPT+$U$ brings the results into much closer alignment with experiment, thus demonstrating improved accuracy of our method in dealing with el-ph interactions in these technologically important materials. |
| title | First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.08269 |