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arXiv · 2408.04022

Strong effects of thermally induced low-spin-to-high-spin crossover on transport properties of correlated metals

Johanna Moser·Jernej Mravlje·Markus Aichhorn
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Abstract

We use dynamical mean-field theory to study how electronic transport in multi-orbital metals is influenced by correlated (nominally) empty orbitals that are in proximity to the Fermi level. Specifically, we study 2 + 1 orbital and 3 + 2 orbital (i.e. t2g + eg ) models on a Bethe lattice with a crystal field that is set so that the higher lying orbitals are nearly empty at low temperatures but get a non-negligible occupancy at elevated temperature. The high temperature regime is characterized by thermal activation of carriers leading to higher magnetic response (i.e., thermally induced low-spin to high-spin transition) and substantial influence on resistivity, where one can distinguish two counteracting effects: increased scattering due to formation of high spin and increased scattering phase space on one hand, and additional parallel conduction channel on the other. The former effect is stronger and one may identify cases where resistivity increases by a factor of three at high temperatures even though the occupancy of the unoccupied band remains small (< 10%). We discuss implications of our findings for transport properties of correlated materials.

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Johanna Moser, Jernej Mravlje, Markus Aichhorn. 2024-08-07. Strong effects of thermally induced low-spin-to-high-spin crossover on transport properties of correlated metals. https://doi.org/10.1103/physrevb.111.085131

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