First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)

The elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os) are investigated via first-principles calculations. The calculated results are in agreement with the experimental and other theoretical data. The high ratios of bulk modulus to shear modulus 2.7, 2.0, and 1.8 for γ′-Fe4N, RuFe3N, and OsFe3N, respectively, indicate that they have good ductility. γ′-Fe4N possesses the largest B/C44 (3.41) ratio, which suggests that it is much prone to shearing. The net magnetic moment per formula unit decreases from 9.90 for γ′-Fe4N, 7.66 for RuFe3N, to 6.80 μB for OsFe3N.