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

Ri He, Peiheng Jiang, Yi Lu, Yidao Song, Mingxing Chen, Mingliang Jin, Lingling Shui, and Zhicheng Zhong
Phys. Rev. B 102, 035118 – Published 8 July 2020

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 dz2 and dx2y2 states at the Fermi level, which weaken the single-band feature and may be detrimental to superconductivity.

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  • Received 26 April 2020
  • Revised 14 June 2020
  • Accepted 17 June 2020

DOI:https://doi.org/10.1103/PhysRevB.102.035118

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Ri He1,2,5, Peiheng Jiang2, Yi Lu3, Yidao Song2, Mingxing Chen4, Mingliang Jin5, Lingling Shui1,*, and Zhicheng Zhong2,6,†

  • 1School of Information and Optoelectronic Science and Engineering, South China Normal University, Guangzhou 510006, China
  • 2Key Laboratory of Magnetic Materials Devices & Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
  • 3Institute for Theoretical Physics, University of Heidelberg, Heidelberg 69120, Germany
  • 4School of Physics and Electronics, Hunan Normal University, Key Laboratory for Matter Microstructure and Function of Hunan Province, Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Changsha 410081, China
  • 5International Academy of Optoelectronics at Zhaoqing, South China Normal University, Zhaoqing 526238, China
  • 6China Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

  • *shuill@m.scnu.edu.cn
  • zhong@nimte.ac.cn

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Issue

Vol. 102, Iss. 3 — 15 July 2020

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