The rich phase diagram of the prototypical iridate Ba$_2$IrO$_4$: Effective low-energy models and metal-insulator transition
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866914474445766656 |
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| author | Cassol, Francesco Gaspard, Léo Casula, Michele Martins, Cyril Lenz, Benjamin |
| author_facet | Cassol, Francesco Gaspard, Léo Casula, Michele Martins, Cyril Lenz, Benjamin |
| contents | In the quest of new exotic phases of matter due to the interplay of various interactions, iridates hosting a spin-orbit entangled $j_{\mathrm{eff}}=1/2$ ground state have been in the spotlight in recent years. Also in view of parallels with the low-energy physics of high-temperature superconducting cuprates, the validity of a single- or few-band picture in terms of the $j_{\mathrm{eff}}$ states is key. However, in particular for its structurally simple member Ba$_2$IrO$_4$, such a systematic construction and subsequent analysis of minimal low-energy models are still missing. Here we show by means of a combination of different ab initio techniques with dynamical mean-field theory that a three-band model in terms of Ir-$j_{\mathrm{eff}}$ states fully retains the low-energy physics of the system as compared to a full Ir-$5d$ model. Providing a detailed study of the three-band model in terms of spin-orbit coupling, Hund's coupling and Coulomb interactions, we map out a rich phase diagram and identify a region of effective one-band metal-insulator transition relevant to Ba$_2$IrO$_4$. Compared to available angle-resolved photoemission spectra, we find good agreement of salient aspects of the calculated spectral function and identify features which require the inclusion of non-local fluctuations. In a broader context, we envisage the three- and five-band models developed in this study to be relevant for the study of doped Ba$_2$IrO$_4$ and to clarify further the similarities and differences with cuprates. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_13962 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | The rich phase diagram of the prototypical iridate Ba$_2$IrO$_4$: Effective low-energy models and metal-insulator transition Cassol, Francesco Gaspard, Léo Casula, Michele Martins, Cyril Lenz, Benjamin Strongly Correlated Electrons Materials Science In the quest of new exotic phases of matter due to the interplay of various interactions, iridates hosting a spin-orbit entangled $j_{\mathrm{eff}}=1/2$ ground state have been in the spotlight in recent years. Also in view of parallels with the low-energy physics of high-temperature superconducting cuprates, the validity of a single- or few-band picture in terms of the $j_{\mathrm{eff}}$ states is key. However, in particular for its structurally simple member Ba$_2$IrO$_4$, such a systematic construction and subsequent analysis of minimal low-energy models are still missing. Here we show by means of a combination of different ab initio techniques with dynamical mean-field theory that a three-band model in terms of Ir-$j_{\mathrm{eff}}$ states fully retains the low-energy physics of the system as compared to a full Ir-$5d$ model. Providing a detailed study of the three-band model in terms of spin-orbit coupling, Hund's coupling and Coulomb interactions, we map out a rich phase diagram and identify a region of effective one-band metal-insulator transition relevant to Ba$_2$IrO$_4$. Compared to available angle-resolved photoemission spectra, we find good agreement of salient aspects of the calculated spectral function and identify features which require the inclusion of non-local fluctuations. In a broader context, we envisage the three- and five-band models developed in this study to be relevant for the study of doped Ba$_2$IrO$_4$ and to clarify further the similarities and differences with cuprates. |
| title | The rich phase diagram of the prototypical iridate Ba$_2$IrO$_4$: Effective low-energy models and metal-insulator transition |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2312.13962 |