Charge order induced by electron-lattice interaction in NaV2O5

B. Edegger, H. G. Evertz, and R. M. Noack
Phys. Rev. B 72, 085131 – Published 24 August 2005

Abstract

We present density matrix renormalization group calculations of the ground-state properties of quarter-filled ladders including static electron-lattice coupling. Isolated ladders and two coupled ladders are considered, with model parameters obtained from band-structure calculations for αNaV2O5. The relevant Holstein coupling to the lattice causes static out-of-plane lattice distortions, which appear concurrently with a charge-ordered state and which exhibit the same zigzag pattern observed in experiments. The inclusion of electron-lattice coupling drastically reduces the critical nearest-neighbor Coulomb repulsion Vc needed to obtain the charge-ordered state. No spin gap is present in the ordered phase. The charge ordering is driven by the Coulomb repulsion and the electron-lattice interaction. With electron-lattice interaction, coupling two ladders has virtually no effect on Vc or on the characteristics of the charge-ordered phase. At V=0.46eV, a value consistent with previous estimates, the lattice distortion, charge gap, charge-order parameter, and the effective spin coupling are in good agreement with experimental data for NaV2O5.

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  • Received 31 May 2005

DOI:https://doi.org/10.1103/PhysRevB.72.085131

©2005 American Physical Society

Authors & Affiliations

B. Edegger1,2, H. G. Evertz1, and R. M. Noack3

  • 1Institut für Theoretische Physik, Technische Universität Graz, A-8010 Graz, Austria
  • 2Institiut für Theoretische Physik, Universität Frankfurt, D-60438 Frankfurt, Germany
  • 3Fachbereich Physik, Philipps Universität Marburg, D-35032 Marburg, Germany

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Issue

Vol. 72, Iss. 8 — 15 August 2005

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