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Electronic structures of orthorhombic ternary nickel silicides:superconducting Lu2Ni3Si5 and its non-superconducting counterpart, Y2Ni3Si5,have been calculated employing the fully-relativistic and full-potentiallocal-orbital method within the density functional theory. Our investigationswere focused particularly on the band structures and Fermi surfaces (FSs),being very similar for both ternaries. It appears that their FSs exist in fourbands and contain electronlike and holelike three-dimensional sheets and smallpockets, which suggests a presence of two- or even multi-band superconductivity(SC) in Lu2Ni3Si5. The main difference between both systems is that only inLu2Ni3Si5 small electron FS pockets occur around the Gamma point. It allows forarising BCS-like SC in this compound, as was deduced from previousheat-capacity measurements, while no sign of SC has been detected (at leastdown to 2 K) in Y2Ni3Si5. In the latter system, a possible formation of aferromagnetic ground state, which usually tends to destroy SC, has beenexcluded by our calculations.

Electronic structure of superconducting Lu2Ni3Si5 and its reference compound Y2Ni3Si5 by ab initio calculations