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arXiv · 2004.12515

Sr$_2$MoO$_4$ and Sr$_2$RuO$_4$: Disentangling the Roles of Hund's and van Hove Physics

Jonathan Karp·Max Bramberger·Martin Grundner·Ulrich Schollwöck·Andrew J. Millis·Manuel Zingl
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Abstract

Sr$_2$MoO$_4$ is isostructural to the unconventional superconductor Sr$_2$RuO$_4$ but with two electrons instead of two holes in the Mo/Ru-t$_{2g}$ orbitals. Both materials are Hund's metals, but while Sr$_2$RuO$_4$ has a van Hove singularity in close proximity to the Fermi surface, the van Hove singularity of Sr$_2$MoO$_4$ is far from the Fermi surface. By using density functional plus dynamical mean-field theory we determine the relative influence of van Hove and Hund's metal physics on the correlation properties. We show that theoretically predicted signatures of Hund's metal physics occur on the occupied side of the electronic spectrum of Sr$_2$MoO$_4$, identifying Sr$_2$MoO$_4$ as an ideal candidate system for a direct experimental confirmation of the theoretical concept of Hund's metals via photoemission spectroscopy.

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Jonathan Karp, Max Bramberger, Martin Grundner, Ulrich Schollwöck, Andrew J. Millis, Manuel Zingl. 2020-04-27. Sr$_2$MoO$_4$ and Sr$_2$RuO$_4$: Disentangling the Roles of Hund's and van Hove Physics. https://doi.org/10.1103/physrevlett.125.166401

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