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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| Main Authors: | , , , , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
8 July 2020
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| In: |
Physical review
Year: 2020, Volume: 102, Issue: 3 |
| ISSN: | 2469-9969 |
| DOI: | 10.1103/PhysRevB.102.035118 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1103/PhysRevB.102.035118
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| Author Notes: | Ri He, Peiheng Jiang, Yi Lu, Yidao Song, Mingxing Chen, Mingliang Jin, Lingling Shui, and Zhicheng Zhong |
| Summary: | 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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| Item Description: | Gesehen am 26.08.2020 Im Titel ist "2" und "3" tiefgestellt |
| Physical Description: | Online Resource |
| ISSN: | 2469-9969 |
| DOI: | 10.1103/PhysRevB.102.035118 |