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arXiv · 2602.05664

Steady-state study of the nonequilibrium properties of SrVO$_3$

Tommaso Maria Mazzocchi·Markus Aichhorn·Enrico Arrigoni
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Abstract

We present the mixed-configuration approximation (MCA) based on the auxiliary master equation approach impurity solver to study multiorbital correlated systems under equilibrium and nonequilibrium conditions within dynamical mean-field theory (DMFT). We benchmark the method for bulk and layered SrVO$_3$ in equilibrium and apply it to a prototypical nonequilibrium geometry in which a voltage bias is applied perpendicular to the layer via reservoirs held at different chemical potentials. For bulk SrVO$_3$, MCA reproduces the metallic state at moderate interaction strengths, but it overestimates the weight of the lower band relative to quantum Monte Carlo (QMC) and fork tensor product state (FTPS) solvers. With respect to QMC and FTPS, MCA yields an earlier metal-to-insulator transition as the electron-electron interaction is increased. In layered SrVO$_3$ at equilibrium, MCA partially captures the orbital polarization in favor of the in-plane $xy$ orbital, although not as strong as in the DMFT-converged results obtained with QMC. Finally, under applied bias, we observe a pronounced redistribution of orbital occupations, demonstrating that the method captures bias-driven orbital charge transfer in realistic materials in nonequilibrium conditions.

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Tommaso Maria Mazzocchi, Markus Aichhorn, Enrico Arrigoni. 2026-02-05. Steady-state study of the nonequilibrium properties of SrVO$_3$. https://doi.org/10.1103/svb6-63vj

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