Abstract
First-principles, density-functional studies of several intermetallic borides of the general type M 2 M′Ru 5− n Rh n B 2 ( n=0–5; M=Sc, Ti, Nb; M′=Fe, Co) show that the variation in saturation magnetic moment with valence-electron count follows a Slater–Pauling curve, with a maximum moment occurring typically at 66 valence electrons. The magnetic moments in these compounds occur primarily from the 3 d electrons of the magnetically active M′ sites, with some contribution from the Ru/Rh sites via magnetic polarization. Electronic DOS curves reveal that a rigid-band approach is a reasonable approximation for the estimation of saturation moments and the analysis of orbital interactions in this family of complex borides. COHP analyses of the M′− M′ orbital interactions indicate optimized interactions in the minority spin states for Co-containing phases, but strong bonding interactions remaining in Fe-containing phases.
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