Charge Ordering in the Spinels AlV_2O_4 and LiV_2O_4(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• We develop a microscopic theory for the charge ordering (CO) transitions in the spinels AlV_2O_4 and LiV_2O_4 (under pressure). The high degeneracy of CO states is lifted by a coupling to the rhombohedral lattice deformations which favors a transition to a CO state with inequivalent V(1) and V(2) sites forming Kagome and trigonal planes, respectively. We construct an extended Hubbard-type model including a deformation potential which is treated in an unrestricted Hartree-Fock approximation and describes correctly the observed first-order CO transition. We also discuss the influence of associated orbital order. Furthermore, we suggest that due to different band fillings AlV_2O_4 should remain metallic while LiV_2O_4 under pressure should become a semiconductor when charge disproportionation sets in.

• 2005-08-15

著者

• Fulde Peter

  Max-planck-institut Fur Festkorperforschung

• Thalmeier Peter

  Max-planck Institute

• YARESKO Alexander

  Max-Planck-Institut fur Physik komplexer Systeme

• Zhang Yu

  Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38 01187 Dresden, Germany

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