Electronic Band Structure of Ru₃Sn₇

Abstract

The rst-principle band structure calculations for Ru3Sn7 and Mo3Sb7 were carried out using the full-potential linearized mun tin orbital method. It was shown that the valence band contribution is mainly due to the 4d electrons of Ru(Mo), while the contribution from the 5p-Sn(Sb) orbitals is relatively small. Furthermore, the 4d and 5p orbitals located near the Fermi level have the non-hybridized characters, thus presumably contributing independently to the total density of states. A comparison of the density of states of two compounds reveals an essential dierence in the structures and magnitudes. We estimated the mass enhancement factor and Stoner product and discussed these dierences regarding to electronic and magnetic behaviour of these compounds.

Mn-induced spin glass behavior in metallic Ir3Sn7−x Mn x

“…The negligible μ eff (x = 0) suggests strong Ir-Sn bonding with completely filled orbitals, consistent with the overall diamagnetic contribution in the magnetic susceptibility and zero magnetic interaction for x = 0. This is very different from what is observed in Mo 3 Sb 7 , which has local magnetic moments with AFM interaction [15,16,19]. However, the introduction of Mn into Ir 3 Sn 7 clearly results in an increase in the effective magnetic moment, corresponding to ∼2.38 μ B /Mn for x = 0.56.…”

“…Because of two interpenetrating frameworks of the Ir 3 Ge 7 -type structure, geometrically frustrated Mo sublattice builds up magnetic frustration [12,13,15]. Band structure calculations for Ru 3 Sn 7 and Mo 3 Sb 7 suggest that there is no sign for d-p hybridized bands near the Fermi level and the finite density of states is mainly from d bands [16]. For Ir 3 Ge 7 , the band structure shows d-p band crossing, with semimetallic characteristics above the superconducting transition temperature [17].…”