Neodymium ions as charge reservoir in NdNiO$_2$: from lack of long range order to electron-doping-induced antiferromagnetism
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| Format: | Preprint |
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2025
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| _version_ | 1866912602021429248 |
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| author | Kłosiński, Adam Drachynskyi, Roman Wohlfeld, Krzysztof Brzezicki, Wojciech |
| author_facet | Kłosiński, Adam Drachynskyi, Roman Wohlfeld, Krzysztof Brzezicki, Wojciech |
| contents | We study magnetism in the electron-doped infinite-layer nickelate NdNiO$_2$. We perform an unrestricted Hartree-Fock calculation for a tight-binding model which contains both nickel and neodymium orbitals. We reproduce the self-doping effect, which is the escape of charge onto the neodymium bands. By fixing all free parameters to realistic values we find that undoped NdNiO$_2$ lies right {\it outside} the antiferromagnetic (AFM) region of the phase diagram. This is consistent with experiments, which find no long-range order in the ground state of NdNiO$_2$, yet see short-range AFM correlations and broad magnetic excitations. We also find that the self-doping effect leads to a dramatic increase in the stability of the AFM solution upon electron doping -- a behavior that is strikingly different from what is, for instance, observed in the cuprates. Finally, for smaller charge transfer energies than suggested for NdNiO$_2$, the self-doping effect may be quite strong and stabilise various stripe configurations already on the mean-field level. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_19835 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Neodymium ions as charge reservoir in NdNiO$_2$: from lack of long range order to electron-doping-induced antiferromagnetism Kłosiński, Adam Drachynskyi, Roman Wohlfeld, Krzysztof Brzezicki, Wojciech Strongly Correlated Electrons We study magnetism in the electron-doped infinite-layer nickelate NdNiO$_2$. We perform an unrestricted Hartree-Fock calculation for a tight-binding model which contains both nickel and neodymium orbitals. We reproduce the self-doping effect, which is the escape of charge onto the neodymium bands. By fixing all free parameters to realistic values we find that undoped NdNiO$_2$ lies right {\it outside} the antiferromagnetic (AFM) region of the phase diagram. This is consistent with experiments, which find no long-range order in the ground state of NdNiO$_2$, yet see short-range AFM correlations and broad magnetic excitations. We also find that the self-doping effect leads to a dramatic increase in the stability of the AFM solution upon electron doping -- a behavior that is strikingly different from what is, for instance, observed in the cuprates. Finally, for smaller charge transfer energies than suggested for NdNiO$_2$, the self-doping effect may be quite strong and stabilise various stripe configurations already on the mean-field level. |
| title | Neodymium ions as charge reservoir in NdNiO$_2$: from lack of long range order to electron-doping-induced antiferromagnetism |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2503.19835 |