One-dimensional dynamics of the d electrons in αNaV2O5

S. Atzkern, M. Knupfer, M. S. Golden, J. Fink, A. N. Yaresko, V. N. Antonov, A. Hübsch, C. Waidacher, K. W. Becker, W. von der Linden, G. Obermeier, and S. Horn
Phys. Rev. B 63, 165113 – Published 5 April 2001
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Abstract

We have studied the electronic properties of the ladder compound αNaV2O5, adopting a joint experimental and theoretical approach. The momentum-dependent loss function was measured using electron energy-loss spectroscopy in transmission. The optical conductivity derived from the loss function by a Kramers-Kronig analysis agrees well with our results from local spin density approximation (LSDA) +U band-structure calculations upon application of an antiferromagnetic alignment of the V 3dxy spins along the legs and an on-site Coulomb interaction U between 2 and 3 eV. The decomposition of the calculated optical conductivity into contributions from transitions between selected energy regions of the density of states reveals the origin of the observed anisotropy of the optical conductivity. In addition, we have investigated the plasmon excitations related to transitions between the vanadium states within an effective 16-site vanadium cluster model. Good agreement between the theoretical and experimental loss functions was obtained using the hopping parameters derived from the tight-binding fit to the band-structure and moderate Coulomb interactions between the electrons within the ab plane.

  • Received 8 November 2000

DOI:https://doi.org/10.1103/PhysRevB.63.165113

©2001 American Physical Society

Authors & Affiliations

S. Atzkern, M. Knupfer, M. S. Golden, and J. Fink

  • Institute for Solid State Research, IFW Dresden, P.O. Box 270016, D-01171 Dresden, Germany

A. N. Yaresko* and V. N. Antonov*

  • Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, D-01187 Dresden, Germany

A. Hübsch, C. Waidacher, and K. W. Becker

  • Institut für Theoretische Physik, Technische Universität Dresden, D-01062 Dresden, Germany

W. von der Linden

  • Institut für Theoretische Physik, Technische Universität Graz, Petersgasse 16, A-8010 Graz, Austria

G. Obermeier and S. Horn

  • Institut für Physik, Universität Augsburg, D-86159 Augsburg, Germany

  • *Permanent address: Institute of Metal Physics, 36 Vernadskii str., 252142 Kiev, Ukraine.

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Vol. 63, Iss. 16 — 15 April 2001

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