Calculated de Haas-van Alphen quantities of CeMIn5 (M=Co, Rh, and Ir) compounds -: art. no. 214510

We report a critical analysis of the electronic structures and de Haas-van Alphen (dHvA) quantities of the heavy-fermion superconductors CeCoIn5, CeRhIn5, and CeIrIn5. The electronic structures are investigated 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 ab initio calculated dHvA quantities are in good agreement with experimental data for CeCoIn5 and CeIrIn5, when we adopt the delocalized LSDA description for the Ce 4f states. For CeRhIn5, 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.