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Article
Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering
Journal of the American Chemical Society
  • Jakoah Brgoch, Iowa State University
  • Christian Goerens, RWTH-Aachen University
  • Boniface P.T. Fokwa, RWTH-Aachen University
  • Gordon J. Miller, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2011
DOI
10.1021/ja200909r
Abstract
The electronic structures of “Ti9-nFe2+nRu18B8” (n = 0, 0.5, 1, 2, 3), in connection to the recently synthesized Ti9-nFe2+nRu18B8 (n = 1, 2), have been investigated and analyzed using LSDA tight-binding calculations to elucidate the distribution of Fe and Ti, to determine the maximum Fe content, and to explore possible magnetic structures to interpret experimental magnetization results. Through a combination of calculations on specific models and using the rigid band approximation, which is validated by the DOS curves for “Ti9-nFe2+nRu18B8” (n = 0, 0.5, 1, 2, 3), mixing of Fe and Ti is anticipated at both the 2b- and 4h-chain sites. The model “Ti8.5Fe2.5Ru18B8” (n = 0.5) revealed that both Brewer-type Ti−Ru interactions as well as ligand field splitting of the Fe 3d orbitals regulated the observed valence electron counts between 220 and 228 electrons/formula unit. Finally, models of magnetic structures were created using “Ti6Fe5Ru18B8” (n = 3). A rigid band analysis of the LSDA DOS curves concluded preferred ferromagnetic ordering at low Fe content (n ≤ 0.75) and ferrimagnetic ordering at higher Fe content (n > 0.75). Ferrimagnetism arises from antiferromagnetic exchange coupling in the scaffold of Fe1-ladder and 4h-chain sites.
Comments

Reprinted (adapted) with permission from J. Am. Chem. Soc., 2011, 133 (17), pp 6832–6840. Copyright 2011 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Jakoah Brgoch, Christian Goerens, Boniface P.T. Fokwa and Gordon J. Miller. "Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering" Journal of the American Chemical Society Vol. 133 Iss. 17 (2011) p. 6832 - 6840
Available at: http://works.bepress.com/gordon-miller/86/