Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2 Fe (Ru1-x Rhx) 5 B2 from first principles

German D. Samolyuk, Boniface P.T. Fokwa, Richard Dronskowski, Gordon J. Miller

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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 Sc2 Fe (Ru1-x Rhx) 5 B2 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.

Original languageEnglish
Article number094404
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number9
DOIs
StatePublished - Sep 10 2007
Externally publishedYes

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