Dresden 2017 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 19: Poster Session: Correlated Electrons 1

TT 19.4: Poster

Montag, 20. März 2017, 15:00–19:00, P2-EG

DFT simulations of rare-earth hexaborides using hybrid functionals — •Florian Sohn¹ and Peter Blöchl^1,2 — ¹Institut für theoretische Physik, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen — ²Institut für theoretische Physik, Technische Universität Clausthal, Leibnizstr. 10, 38678 Clausthal-Zellerfeld

Rare-earth hexaborides (REB₆) are strongly correlated materials, where the strong Coulomb interaction between electrons in the rare-earth’s f-electron shell influence the electronic properties of the whole material decisively.

Rare-earth hexaborides exhibit a variety of low-temperature phenomena, including antiferromagnetic ordering for most partially filled f-shells, ferromagnetic ordering in EuB₆, superconductivity in LuB₆, topological insulating behavior in SmB₆ and a complex phase diagram with Kondo behavior in CeB₆. We present results of density functional theory calculations using the local hybrid functional PBE0. The hybrid functional accounts for some of the more important correlations and thus provides a viable starting point for many-particle calculations using more sophisticated many-particle methods. The calculations are done with the PAW method using our CP-PAW code, which describes the f-electrons explicitly. The electronic structure is rationalized on the basis of the projected density of the systems and their changes throughout the series.

We gratefully acknowledge financial support by the DPG project PR298/19-1.