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Article
Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1−xRhx)5B2 from first principles
Physical Review B
  • German D. Samolyuk, Iowa State University
  • Boniface P.T. Fokwa, RWTH-Aachen University
  • Richard Dronskowski, RWTH-Aachen University
  • Gordon J. Miller, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2007
DOI
10.1103/PhysRevB.76.094404
Abstract
First-principles, density-functional studies of the electronic structure, chemical bonding, ground-state magnetic ordering, and exchange-interaction parameters have been performed for the entire Sc2Fe(Ru1−xRhx)5B2 series of magnetic compounds. The results indicate that their magnetic properties depend in an extremely sensitive way on the degree of band filling and bandwidth. Continuous substitution of Ru by Rh changes the ground state from an antiferromagnet to a ferromagnet, as well as increases the effective spin moment caused by filling the bands with five additional electrons per formula unit together with a narrowing of the 4d band. The correlations between the character of the chemical bonding and the resulting exchange couplings are discussed. The enhancement of Fe-Fe exchange coupling caused by Rh∕Ru atoms is estimated. Trends for the macroscopic ordering temperatures are correctly reproduced.
Comments

This article is from Physical Review B 76 (2007): 1, doi:10.1103/PhysRevB.76.094404. Posted with permission.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
German D. Samolyuk, Boniface P.T. Fokwa, Richard Dronskowski and Gordon J. Miller. "Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1−xRhx)5B2 from first principles" Physical Review B Vol. 76 Iss. 094404 (2007) p. 1 - 12
Available at: http://works.bepress.com/gordon-miller/37/