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  • Open Access

First principles study of the Fermi surface topology of CeCu2Si2

Roxanne M. Tutchton*

Jean-Pierre Julien

Qimiao Si

Jian-Xin Zhu

  • Department of Physics and Astronomy, Rice University, Houston, Texas 77005, USA

  • *Contact author: rtutchton@lanl.gov
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Phys. Rev. Research 7, 043341 – Published 29 December, 2025

DOI: https://doi.org/10.1103/fh8z-r7rx

Abstract

Since the discovery of heavy-fermion superconductivity in CeCu2Si2, the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4f electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu2Si2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488me) and light (4.35me) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

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Phys. Rev. Research 7, 043341– Published 29 December, 2025
  • Received 26 March 2025
  • Accepted 3 December 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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