Abstract
The electronic and magnetic properties of the ordered binary Fe1-xΑlx alloy with the Β2 crystal structure were calculated for Αl concentrations x = 0.1875-0.5 using the supercell structure. The calculations showed that for increasing Αl contents the average magnetization of Fe1 falls down rapidly. Upon lowering the unit cell volume, almost all configurations of compositions with x > 0.25 show the abrupt change of magnetic state from the high moment magnetic state to the low moment magnetic state with the moment reduction 0.6-0.8 is per atom. The configurations were found for which the low moment magnetic state solutions with the antiferromagnetic alignment of magnetic moments of Fe atoms at antisite positions are stable.
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