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AbstractAbstract
[en] A new LDA+U band calculation is performed on the Kondo insulator material YbB12 and an energy gap of about 0.001 Ryd is obtained. Based on this, a simple tight-binding model with 5dε and 4f Γ8 orbitals on Yb atoms and the nearest neighbor σ-bonds between them is constructed with a good agreement to the above the LDA+U calculation near the gap. The density of states is also calculated and the shape is found to be very asymmetric with respect to the gap. A formation mechanism of the gap is clarified for the first time in a realistic situation with the orbital degeneracies in both conduction bands and the f states. This model can be a useful starting point for incorporating the strong correlation effect, and for understanding all the thermal, thermoelectric, transport and magnetic properties of YbB12. (author)
Source
42 refs., 15 figs.
Record Type
Journal Article
Journal
Journal of the Physical Society of Japan; ISSN 0031-9015;
; v. 72(5); p. 1131-1137

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