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Impact of electron correlations on the k -resolved electronic structure of PdCrO 2 revealed by Compton scattering

James, A. D. N., Billington, D. and Dugdale, S. B. 2023. Impact of electron correlations on the k -resolved electronic structure of PdCrO 2 revealed by Compton scattering. Electronic Structure 5 (2) , 025002. 10.1088/2516-1075/acd28d

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Delafossite PdCrO2 is an intriguing material which displays nearly-free electron and Mott insulating behaviour in different layers. Both angle-resolved photoemission spectroscopy (ARPES) and Compton scattering measurements have established a hexagonal Fermi surface in the material’s paramagnetic phase. However, the Compton experiment detected an additional structure in the projected occupancy which was originally interpreted as an additional Fermi surface feature not seen by ARPES. Here, we revisit this interpretation of the Compton data. State-of-the-art density functional theory (DFT) with dynamical mean field theory (DMFT), the so-called DFT+DMFT method, predicts the Mott insulating state along with a single hexagonal Fermi surface in excellent agreement with ARPES and Compton. However, DFT+DMFT fails to predict the intensity of the additional spectral weight feature observed in the Compton data. We infer that this discrepancy may arise from the DFT+DMFT not being able to correctly predict certain features in the shape and dispersion of the unoccupied quasiparticle band near the Fermi level. Therefore, a theoretical description beyond our DFT+DMFT model is needed to incorporate vital electron interactions, such as inter-layer electron coupling interactions which for PdCrO2 gives rise to the Kondo-like so-called intertwined excitation.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Physics and Astronomy
Additional Information: License information from Publisher: LICENSE 1: URL:, Type: cc-by
Publisher: IOP Publishing
ISSN: 2516-1075
Date of First Compliant Deposit: 24 May 2023
Date of Acceptance: 4 May 2023
Last Modified: 26 May 2023 06:22

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