Tailor-Made Electronic and Magnetic Properties in One-Dimensional Pure and Y-Substituted Ca3Co2O6

R. Vidya, P. Ravindran, H. Fjellvåg, A. Kjekshus, and O. Eriksson
Phys. Rev. Lett. 91, 186404 – Published 30 October 2003

Abstract

Full-potential density-functional calculations show that the electronic structure of one-dimensional ferrimagnetic Ca3Co2O6 varies from metal to half metal to insulator as its magnetic ordering changes from the ferrimagnetic through the ferromagnetic to the paramagnetic state. The present Letter is the first to establish the occurrence of half metallicity in one-dimensional oxides. Moreover, the electronic and magnetic properties of this material can be tuned by substitution of Y for Ca, as shown by our detailed study on Ca3xYxCo2O6 (x=0, 0.3, 0.75, and 1). The Co ions are in two different valence states [Co4+ (low-spin) and Co2+ (high-spin)], and hence the occurrence of charge ordering in addition to spin ordering is established. For specific Y concentrations we predict a rarely seen combination of ferromagnetic and insulating behavior.

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  • Received 12 March 2003

DOI:https://doi.org/10.1103/PhysRevLett.91.186404

©2003 American Physical Society

Authors & Affiliations

R. Vidya*, P. Ravindran, H. Fjellvåg, and A. Kjekshus

  • Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway

O. Eriksson

  • Department of Physics, Uppsala University, Box 530, 75121 Uppsala, Sweden

  • *Electronic addresses: vidya.ravindran@kjemi.uio.no http://folk.uio.no/ravindrv

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Vol. 91, Iss. 18 — 31 October 2003

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