Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$

Abstract

The reliable {\it 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 Ca${}_2$RuO${}_4$, 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.

References in corpus (9)

• Strong electronic correlations from Hund's coupling
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Cited by in corpus (9)

• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Mott versus hybridization gap in the low-temperature phase of $1T$-TaS${}_2$
• Current driven insulator-to-metal transition without Mott breakdown in Ca${}_2$RuO${}_4$
• Causal versus local $GW$+EDMFT scheme and application to the triangular-lattice extended Hubbard model
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Dual-space cluster-diagrammatic approach to nonlocal electronic correlations
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Magnetic polarons due to spin-length fluctuations in ${\mathbf{d}}^4$ spin-orbit Mott systems
• Superconductivity in black phosphorus and the role of dynamical screening