Predicting magnetostriction of MFe3N (M = Fe, Mn, Ir, Os, Pd, Rh) from ab initio calculations

Abstract Using the first-principles full-potential linearized augmented plane-wave method, we investigate the magnetostriction of Fe 4 N. Its magnetostrictive coefficient is found to be −143 ppm. In order to enhance the magnetostriction, the derivative MnFe 3 N is taken into our consideration according to the rigid band model. Interestingly, we find that the magnetostrictive coefficient is enhanced to be +373 ppm. To further improve the magnetostriction, we calculate the magnetostrictive coefficient of the derivatives containing 4d and 5d metal due to their strong spin–orbit coupling. The results show that the magnetostrictive coefficient can reach to −564 ppm and +416 ppm for OsFe 3 N and IrFe 3 N. Our calculations give a guideline for designing giant magnetostriction material.