First-principles phase diagram of an interacting ionic chain
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866917679009366016 |
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| author | Kidd, Jamin Zhang, Ruiqi Jian, Shao-Kai Sun, Jianwei |
| author_facet | Kidd, Jamin Zhang, Ruiqi Jian, Shao-Kai Sun, Jianwei |
| contents | The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete benchmark for DFT by examining the electronic ground state phase diagram of a strongly interacting chain with uneven, non-integer nuclear charges. The interplay between charge imbalance and Coulomb repulsion yields two competing phases, a band insulator and a Mott insulator. By including infinitesimal lattice distortions, DFT stabilizes the intermediate spontaneously dimerized insulator phase that results from this competition. We assess the phase diagram by mapping the bond length and nuclear charge ratio of the chain to the ionic Hubbard model and performing highly accurate density matrix renormalization group calculations. Our comparative study provides foundational insight into the utility of symmetry-broken DFT as a predictive tool for elucidating phase diagrams with competing orders. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_04218 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles phase diagram of an interacting ionic chain Kidd, Jamin Zhang, Ruiqi Jian, Shao-Kai Sun, Jianwei Strongly Correlated Electrons The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete benchmark for DFT by examining the electronic ground state phase diagram of a strongly interacting chain with uneven, non-integer nuclear charges. The interplay between charge imbalance and Coulomb repulsion yields two competing phases, a band insulator and a Mott insulator. By including infinitesimal lattice distortions, DFT stabilizes the intermediate spontaneously dimerized insulator phase that results from this competition. We assess the phase diagram by mapping the bond length and nuclear charge ratio of the chain to the ionic Hubbard model and performing highly accurate density matrix renormalization group calculations. Our comparative study provides foundational insight into the utility of symmetry-broken DFT as a predictive tool for elucidating phase diagrams with competing orders. |
| title | First-principles phase diagram of an interacting ionic chain |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2402.04218 |