Electronic structure of CeRu4Sn6: a density functional plus dynamical mean field theory study
Institute of Solid State Physics,
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Received in final form: 13 November 2015
Published online: 11 January 2016
The Kondo system CeRu4Sn6 shows a strong anisotropy in its electric, optic and magnetic properties. We employ density functional theory plus dynamical mean field theory and show that the predominant Ce-f state has total angular moment J = 5 / 2 and z-component mJ = ± 1 / 2 in agreement with recent X-ray absorption experiments. There is also an admixture of mJ = ± 3 / 2 which is reduced in favor of mJ = ± 1 / 2 with the onset of the Kondo effect. Even though CeRu4Sn6 has the direct gap of a Kondo insulator through most of the Brillouin zone it remains weakly metallic. This is because of (i) a band crossing in the z-direction and (ii) a negative indirect gap.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2016