Published January 17, 2022 | Version v1
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Fully ab-initio electronic structure of Ca₂RuO₄

  • 1. Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

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Description

The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and screening, and does not require user-provided parameters. In order to test the reliability of this approach we apply it to the experimentally well characterized perovskite compound Ca₂RuO₄, in which a temperature-dependent structural deformation drives a paramagnetic metal-insulator transition. Our results demonstrate that the nonlocal polarization and self-energy components introduced by GW are essential for setting the correct balance between interactions and bandwidths, and that the GW+EDMFT scheme produces remarkably accurate predictions of the electronic properties of this strongly correlated material.

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References

Journal reference (Paper in which the method is described and the results for a relevant compound presented)
Phys. Rev. B 104, 195146 (2021), doi: 10.1103/PhysRevB.104.195146