Nature of the Mott Transition in Ca2RuO4

E. Gorelov, M. Karolak, T. O. Wehling, F. Lechermann, A. I. Lichtenstein, and E. Pavarini
Phys. Rev. Lett. 104, 226401 – Published 1 June 2010

Abstract

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure from long to short c-axis layered perovskite (LPbcaSPbca); it occurs together with orbital order, which follows, rather than produces, the structural transition. (ii) In the metallic LPbca phase the orbital polarization is 0. (iii) In the insulating SPbca phase the lower energy orbital, xy, is full. (iv) The spin-flip and pair-hopping Coulomb terms reduce the effective masses in the metallic phase. Our results indicate that a similar scenario applies to Ca2xSrxRuO4 (x0.2). In the metallic x0.5 structures electrons are progressively transferred to the xz/yz bands with increasing x; however, we find no orbital-selective Mott transition down to 300K.

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  • Received 12 January 2010

DOI:https://doi.org/10.1103/PhysRevLett.104.226401

©2010 American Physical Society

Authors & Affiliations

E. Gorelov1, M. Karolak2, T. O. Wehling2, F. Lechermann2, A. I. Lichtenstein2, and E. Pavarini1

  • 1Institut für Festkörperforschung and Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany
  • 2I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germany

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Vol. 104, Iss. 22 — 4 June 2010

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