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Karp, Jonathan; Bramberger, Max; Grundner, Martin; Schollwoeck, Ulrich; Millis, Andrew J. and Zingl, Manuel (2020): Sr2MoO4 and Sr2RuO4: Disentangling the Roles of Hund's and van Hove Physics. In: Physical Review Letters, Vol. 125, No. 16, 166401

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Sr2MoO4 is isostructural to the unconventional superconductor Sr2RuO4 but with two electrons instead of two holes in the Mo/Ru-t(2g) orbitals. Both materials are Hund's metals, but while Sr2RuO4 has a van Hove singularity in close proximity to the Fermi surface, the van Hove singularity of Sr2MoO4 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 Sr2MoO4, identifying Sr2MoO4 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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