Effect of Alloying on Magnetism and Electronic Structure of Gd(In1-xSnx)3 System - ab initio Study

J. Deniszczyka, A. Bajorek b, G. Chełkowska b and E. Zipper b aInstitute of Materials Science, University of Silesia, 57 Pułku Piechoty 1, 41-500 Chorzów, Poland bAugust Chełkowski Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

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We present the results of ab initio study of electronic and magnetic properties of Gd(In1-xSnx)3 alloys carried out with the use of FP-LAPW method. Our precise ab initio calculations for the first time uniquelly confirmed experimentally based predictions that the ground state magnetic structure of the alloys is antiferromagnetic and that upon the In/Sn substitution the magnetic structure undergo transition, changing the antiferromagnetic ordering from the (π00)-type for the GdSn3 compound to the (ππ0)-type for the GdIn3 one. Moreover, calculations gave an explanation of the oscillatory variation of density of states at Fermi level indicated by XPS measurements.

DOI: 10.12693/APhysPolA.127.427 PACS numbers: 71.20.Be, 79.60.Bm