Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density-functional theory calculation and charge-transfer self-consistent model to study the effects of p...
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| Hauptverfasser: | , , , , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
8 July 2020
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| In: |
Physical review
Year: 2020, Jahrgang: 102, Heft: 3 |
| ISSN: | 2469-9969 |
| DOI: | 10.1103/PhysRevB.102.035118 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1103/PhysRevB.102.035118
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| Verfasserangaben: | Ri He, Peiheng Jiang, Yi Lu, Yidao Song, Mingxing Chen, Mingliang Jin, Lingling Shui, and Zhicheng Zhong |
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| 520 | |a Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density-functional theory calculation and charge-transfer self-consistent model to study the effects of polar discontinuity on the electronic and atomic reconstruction at the NdNiO2/SrTiO3 interface. We find that sharp interface with pure electronic reconstruction only is energetically unfavorable, and atomic reconstruction is unavoidable. We further propose a possible interface configuration that contain residual apical oxygen. These oxygen atoms lead to hybrids of d(z2) and d(x2-y2) states at the Fermi level, which weaken the single-band feature and may be detrimental to superconductivity. | ||
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| 700 | 1 | |a Song, Yidao |e VerfasserIn |4 aut | |
| 700 | 1 | |a Chen, Mingxing |e VerfasserIn |4 aut | |
| 700 | 1 | |a Jin, Mingliang |e VerfasserIn |4 aut | |
| 700 | 1 | |a Shui, Lingling |e VerfasserIn |4 aut | |
| 700 | 1 | |a Zhong, Zhicheng |e VerfasserIn |4 aut | |
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