Verhoff, L. M., Si, L., & Held, K. (2025, October 23). Surface effects in infinite layer nickelates [Conference Presentation]. Symposium on Quantum Materials Synthesis (QMS2025), Portugal. http://hdl.handle.net/20.500.12708/225731
Symposium on Quantum Materials Synthesis (QMS2025)
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Event date:
21-Oct-2025 - 24-Oct-2025
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Event place:
Portugal
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Keywords:
Nickelates; DFT; DMFT; oxide surfaces
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Abstract:
Nickelates show intriguing similarities to cuprates, and have emerged as a compelling platform for
studying high temperature superconductivity [1]. Infinite-layer rare-earth (R) nickelates, RNiO₂,
consist of an alternating stacking of NiO₂ layers and rare-earth spacing layers along the
crystallographic z-axis. While their bulk structure has been extensively studied computationally, the
samples that exhibit superconductivity in experiments are thin nickelate films synthesized through a
chemical reduction process. The topotactic reduction removes apical oxygen from perovskite RNiO₃,
grown on substrates such as SrTiO₃ (001) [2].
Here, we explore emerging surface effects in RNiO₂ films by studying the formation and electronic
structure of various surfaces within the framework of density functional theory (DFT) and dynamical
mean-field theory (DMFT).
While perfect stoichiometry favors a NiO₂-terminated surface, the presence of excess apical oxygen
in the surface region – possibly a remnant of the chemical reduction process – might stabilize an RO-
terminated surface. Furthermore, the atomic structure at the surface is found to strongly influence the
local electronic structure. These surface effects indicate the absence of an electron pocket around the
Γ point – even for NdNiO₂ surfaces, in contrast to DFT and DMFT bulk calculations for NdNiO₂ [1].
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Project title:
Elektronische Struktur und Supraleitung in Nickelaten: I 5398-N (FWF - Österr. Wissenschaftsfonds)
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Research Areas:
Quantum Modeling and Simulation: 30% Quantum Many-body Systems Physics: 40% Surfaces and Interfaces: 30%