Abstract
The electronic structures of "Ti(9-n)Fe(2+n)Ru(18)B(8)" (n=0, 0.5, 1, 2, 3), in connection to the recently synthesized Ti(9-n)Fe(2+n)Ru(18)B(8) (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 "Ti(9-n)Fe(2+n)Ru(18)B(8)" (n=0, 0.5, 1, 2, 3), mixing of Fe and Ti is anticipated at both the 2b- and 4h-chain sites. The model "Ti(8.5)Fe(2.5)Ru(18)B(8)" (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 "Ti(6)Fe(5)Ru(18)B(8)" (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.
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