Electronic structure of CeRu4Sn6: a density functional plus dynamical mean field theory study

Philipp Wissgott and Karsten Held ()
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Philipp Wissgott: Institute of Solid State Physics
Karsten Held: Institute of Solid State Physics

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 1, 1-7

Abstract: Abstract 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 m J = ± 1 / 2 in agreement with recent X-ray absorption experiments. There is also an admixture of m J = ± 3 / 2 which is reduced in favor of m J = ± 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2015-60753-5

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