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Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory

Leonard M. Verhoff1,*, Liang Si2,1, and Karsten Held1,†

  • *Contact author: leonard.verhoff@tuwien.ac.at
  • †Contact author: held@ifp.tuwien.ac.at
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Phys. Rev. B 112, 195122 – Published 17 November, 2025

DOI: https://doi.org/10.1103/v47l-zwnn

Abstract

Infinite-layer nickelate superconductors are typically synthesized as thin films and thus include, besides the more bulk-like inner layers, distinct surface and interface layers in contact with the vacuum and substrate, respectively. Here, we employ density-functional theory and dynamical mean-field theory to investigate how electronic correlations influence these surface and interface regions. Our results show that electronic correlations can significantly modify the electronic structure, even driving surface layers into a Mott-insulating state with a 3d8 electronic configuration. Moreover, surface termination effects induce a polar field that can shift the Γ and A pocket above the Fermi level, even for the undoped parent compound NdNiO2. Finally, for an n-type interface, often synthesized experimentally, we find the Ti 3d orbitals to become electron doped.

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Phys. Rev. B 112, 195122– Published 17 November, 2025
  • Received 23 July 2025
  • Revised 10 September 2025
  • Accepted 31 October 2025
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