Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca_{2}RuO_{4}

Physical Review Letters
Qiang Han, Andrew J Millis

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.

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Citations

Jul 4, 2019·Proceedings of the National Academy of Sciences of the United States of America·Alexandru B GeorgescuAndrew J Millis
Dec 24, 2019·Physical Review Letters·Nathan J SzymanskiJames M Rondinelli
May 5, 2021·Nature Materials·Charles AhnJean-Marc Triscone

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