Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca${}_2$RuO${}_4$

Abstract

This Letter uses density functional, dynamical mean field, and Landau-theory methods to elucidate the interplay of electronic and structural energetics in the Mott metal-insulator transition. A Landau-theory free energy is presented that incorporates the electronic energetics, the coupling of the electronic state to local distortions and the coupling of local distortions to long-wavelength strains. The theory is applied to Ca${}_2$RuO${}_4$. The change in lattice energy across the metal-insulator transition is comparable to the change in electronic energy. Important consequences are a strongly first order transition, a sensitive dependence of the phase boundary on pressure and that the geometrical constraints on in-plane lattice parameter associated with epitaxial growth on a substrate typically change the lattice energetics enough to eliminate the metal-insulator transition entirely.

References in corpus (5)

• Electronic correlations, magnetism and Hund's rule coupling in the ruthenium perovskites SrRuO${}_3$ and CaRuO${}_3$
• Spin-Orbit Coupling and Electronic Correlations in Sr2RuO4
• Raman scattering from Higgs mode oscillations in the two-dimensional antiferromagnet Ca${}_2$RuO${}_4$
• Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$
• Tailoring the electronic properties of Ca${}_2$RuO${}_4$ via epitaxial strain

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