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

Abstract

The Kondo system CeRu4_4Sn6_6 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-ff state has total angular moment J=5/2J=5/2 and zz-component mJ=±1/2m_J=\pm 1/2 in agreement with recent X-ray absorption experiments. Even though CeRu4_4Sn6_6 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 zz-direction and (ii) a negative indirect gap.Comment: 6 pages, 9 figure

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