First Principles Study of the Magnetic and Hyperfine Properties of Fe4-xMnxN (0.00≤ x ≤ 1.00)

A. GIL RABAZA; J. MARTÍNEZ; J. DESIMONI; E. PELTZER Y BLANCÁ

Medellín

Conferencia; XIII Latin American Conference on the Applications of the Mössbauer Effect; 2012

Universidad de Antioquia

In the present work, we determinate the magnetic ground state of this ternary compounds and also, we have analysed the dependence with the concentration of Mn (x) of the magnetization per formula unit (Mfu), the magnetic moment per atom and the hyperfine properties of the Fe atoms. The Mn atoms prefer to replace FeII ones. For low x, it was not possible determined the magnetic ground state but when x increases, the magnetic ground state of this compound becomes ferrimagnetic, where Mfu decreases linearly with x due to the decreasing of the magnetic moment of the Fe atoms, whereas the magnetic moment of the Mn atoms remains almost constant. The Mfu of MnFe3N is almost half of that g´-Fe4N. The hyperfine field (Bhf) of the Fe atoms has the same behaviour of the magnetic moment, for the FeI atoms a linear dependence of the isomer shift (d) and quadrupolar shift (e ) with x has been observed, but this is not found for the FeII atoms.