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Charge Ordering in the Spinels AlV2O4 and LiV2O4

MPG-Autoren
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Fulde,  P.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Thalmeier,  P.
Peter Thalmeier, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Yaresko,  A.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Zitation

Zhang, Y. Z., Fulde, P., Thalmeier, P., & Yaresko, A. (2005). Charge Ordering in the Spinels AlV2O4 and LiV2O4. Journal of the Physical Society of Japan, 74(8), 2153-2156. doi:10.1143/JPSJ.74.2153.


Zitierlink: https://hdl.handle.net/11858/00-001M-0000-0015-2CA5-E
Zusammenfassung
We develop a microscopic theory for the charge ordering (CO) transitions in the spinels AlV 2 O 4 and LiV 2 O 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 Kagomé 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 2 O 4 should remain metallic while LiV 2 O 4 under pressure should become a semiconductor when charge disproportionation sets in.