The Magnetic, Structural and Electronic Properties of Novel Y2FeSi Full-Heusler Alloy

K. Gruszka, K. Bednarska Institute of Physics, Częstochowa University of Technology, 42-200 Częstochowa, Poland

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The paper presents the results of the plane wave density functional theory calculations of newly predicted Y2FeSi full-Heusler alloy with optimized lattice constants. We have explored two most likely structures (AlCu2Mn and CuHg2Ti prototypes) with different atomic arrangements and including collinear magnetic ordering. The results show that the classic L21 structure is more favourable in terms of energy than the second one studied in this work. Moreover, for both crystalline structures ferromagnetic arrangement is more favourable, although in the second structure the difference in energy between ferromagnetic and nonmagnetic state is small. Study did not revealed band gap in any spin channel, yet the spin polarization in majority channel at the Fermi level is significant (σ=83%). The calculated structural lattice a parameter for the energetically lowest structure is a=13.0996 a0. For the lattice constant range of 12.2 to 13.2 a0 the total magnetic moment varies significantly from 0.86 μB to 1.74 μB per formula unit.

DOI:10.12693/APhysPolA.135.107 PACS numbers: 02.70.-c, 13.40.Em, 71.15.Mb, 71.20.-b