Effect of alloying on magnetism and electronic structure of Gd(In1-xSnx)3 system - Ab initio study

Abstract

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 rst time uniquelly con rmed 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 ( 00)-type for the GdSn3 compound to the ( 0)-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.