Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces

• Verfasst von: He, Ri [VerfasserIn]
• Verfasst von: Jiang, Peiheng [VerfasserIn]
• Verfasst von: Lu, Yi [VerfasserIn]
• Verfasst von: Song, Yidao [VerfasserIn]
• Verfasst von: Chen, Mingxing [VerfasserIn]
• Verfasst von: Jin, Mingliang [VerfasserIn]
• Verfasst von: Shui, Lingling [VerfasserIn]
• Verfasst von: Zhong, Zhicheng [VerfasserIn]
• Titel: Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Verf.angabe: Ri He, Peiheng Jiang, Yi Lu, Yidao Song, Mingxing Chen, Mingliang Jin, Lingling Shui, and Zhicheng Zhong
• E-Jahr: 2020
• Jahr: 8 July 2020
• Umfang: 7 S.
• Fussnoten: Gesehen am 26.08.2020 ; Im Titel ist "2" und "3" tiefgestellt
• Titel Quelle: Enthalten in: Physical review
• Ort Quelle: Woodbury, NY : Inst., 2016
• Jahr Quelle: 2020
• Band/Heft Quelle: 102(2020,3) Artikel-Nummer 035118, 7 Seiten
• ISSN Quelle: 2469-9969
• DOI: doi:10.1103/PhysRevB.102.035118
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: ab-initio calculations
• Sach-SW: total-energy calculations
• K10plus-PPN: 1727819594

Abstract

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.