Electronic structure and exchange coupling in αNaV2O5

A. N. Yaresko, V. N. Antonov, H. Eschrig, P. Thalmeier, and P. Fulde
Phys. Rev. B 62, 15538 – Published 15 December 2000
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Abstract

Band-structure calculations of the electronic structure of αNaV2O5 were performed using the linear muffin-tin orbital method within the local-density approximation (LDA). The results of the calculations were used to determine the parameters of an extended tight-binding model which describes the dispersion of the bands formed by V dxy orbitals and includes explicitly V dxyOpx,y hopping terms. It has been found that the effective hopping between dxy orbitals of V atoms placed at the opposite ends of consecutive rungs of a ladder is comparable to the hopping along the leg of the ladder, which suppresses the dispersion of the upper pair of V dxy bands. The electronic structure of different models for the charge-ordered low-temperature phase of αNaV2O5 was studied using the LDA+U approach. The LDA+U ground-state energy was calculated and compared for in-line and zigzag charge order in different magnetic configurations. The set of effective exchange constants between V4+ magnetic moments was calculated by mapping to the ground-state energy of a localized Heisenberg model.

  • Received 19 May 2000

DOI:https://doi.org/10.1103/PhysRevB.62.15538

©2000 American Physical Society

Authors & Affiliations

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

  • Max-Planck-Institute for the Physics of Complex Systems, D-01187 Dresden, Germany

H. Eschrig

  • Institute for Solid State and Materials Research, P.O. Box 27 00 16, D-01171 Dresden, Germany

P. Thalmeier

  • Max-Planck-Institute for Chemical Physics of Solids, D-01187 Dresden, Germany

P. Fulde

  • Max-Planck-Institute for the Physics of Complex Systems, D-01187 Dresden, Germany

  • *Permanent address: Institute of Metal Physics, 36 Vernadsky Blvd., 252680 Kiev, Ukraine.

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Vol. 62, Iss. 23 — 15 December 2000

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