Calculated de Haas-van Alphen quantities of Ce(M)In5 (M=Co, Rh, and Ir) compounds

TL;DR

This study uses ab initio calculations to analyze the electronic structures and de Haas-van Alphen quantities of Ce(M)In5 compounds, revealing minor relativistic effects and differing electron localization behaviors that align with experimental data.

Contribution

It provides a detailed ab initio analysis of the electronic structures and dHvA quantities of CeIn5 compounds, clarifying the role of relativistic effects and electron localization.

Findings

Good agreement with experimental data for CeCoIn5 and CeIrIn5 using delocalized 4f states.

Better match with experiments for CeRhIn5 when 4f electrons are localized.

Relativistic effects are minor in the band structure modifications.

Abstract

We report a critical analysis of the electronic structures and de Haas-van Alphen (dHvA) quantities of the heavy-fermion superconductors CeCoIn$_5$, CeRhIn$_5$, and CeIrIn$_5$. The electronic structures are investigated {\it ab initio} on the basis of full-potential band-structure calculations, adopting both the scalar- and fully relativistic formulations within the framework of the local spin-density approximation (LSDA). In contrast to another recent study, in which a pronounced change of the Fermi surface due to relativistic effects and therefore the importance of relativistic interactions for the superconductivity was claimed, we find only minor relativistic modifications of the band structure in our calculations. The {\it ab initio} calculated dHvA quantities are in good agreement with experimental data for CeCoIn$_5$ and CeIrIn$_5$, when we adopt the delocalized LSDA description for the Ce $4f$ states. For CeRhIn$_5$, however, a better agreement with experiment is obtained when the Ce $4f$ electron is treated as a localized core electron. The implications for an emerging picture of the localization behavior of the $4f$ electron in these materials are discussed. We furthermore compare our calculated dHvA quantities with other recent relativistic calculations and discuss the differences between them.