Ab initio studies of the effect of nanoclusters on magnetostriction of Fe1-xGax alloys*

We investigated the effects of B2-like and D0-like nanoclusters on the magnetostriction of Fe-xGax alloys, through systematic density functional calculations. While the B2-like Fe-Ga clusters still undergo slightly tetragonal distortion, D03-like Fe-Ga clusters remain to be cubic in the Fe matrix. Moreover, we found that B2-like nanostructures produce negative magnetostriction whereas D03- like nanostructures give small positive magnetostriction in Fe-xGax alloys. The formation of nanoscale precipitates cannot be the reason for the extraordinary enhancement of magnetostriction of Fe1-xGax alloys.