Optical properties and electronic correlations in La3Ni2O7 bilayer nickelates under high pressure
Source abstract
Abstract
We explore the optical properties of La 3 Ni 2 O 7 bilayer nickelates by using density functional theory including a Coulomb repulsion term. Convincing agreement with recent experimental ambient-pressure spectra is achieved for U ~ 3 eV, which permits tracing the microscopic origin of the characteristic features. Simultaneous consistency with angle-resolved photoemission spectroscopy and x-ray diffraction suggests the notion of rather moderate electronic correlations in this novel high- T c superconductor. Oxygen vacancies form predominantly at the inner apical sites and renormalize the optical spectrum quantitatively, while the released electrons are largely accommodated by a defect state. We show that the structural transition occurring under high pressure coincides with a significant enhancement of the Drude weight and a reduction of the out-of-plane interband contribution that acts as a fingerprint of the emerging hole pocket. We further calculate the optical spectra for various possible magnetic phases including spin-density waves and discuss the results in the context of experiment. Finally, we investigate the role of the 2–2 versus 1–3 layer stacking and compare the bilayer nickelate to La 4 Ni 3 O 10 , La 3 Ni 2 O 6 , and NdNiO 2 , unveiling general trends in the optical spectrum as a function of the formal Ni valence in Ruddlesden–Popper versus reduced Ruddlesden–Popper nickelates.
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Research context
OpenAlex topics: Electronic and Structural Properties of Oxides · Magnetic and transport properties of perovskites and related materials · Luminescence Properties of Advanced Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (87)
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