First principles and experimental studies of the structural and magnetic ground state of the ternary compound MnFe3N

A.M. MUDARRA NAVARRO; A.V. GIL REBAZA; E.L. PELTZER Y BLANCÁ; J. MARTÍNEZ; A.M. MUDARRA NAVARRO; A.V. GIL REBAZA; E.L. PELTZER Y BLANCÁ; J. MARTÍNEZ

JOURNAL OF ALLOYS AND COMPOUNDS

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2016 vol. 683 p. 32 - 37

0925-8388

In the present work, we report an extensive theoretical and experimental study in order to understood and determinate the structural and magnetic ground state of the MnFe3N. For such purpose, ab-initio calculations based on the Density Functional Density have been performed, considering the crystal structures Pm-3m (isostructural to γ′-Fe4N) and P4/mmm, and for each crystal structure different magnetic state have been regarded. Moreover, several experimental techniques such as X-ray diffraction, Mössbauer spectroscopy at room temperature and magnetization measurement at 5 K and 100 K were carried out. From the theoretical side, the P4/mmm crystal structure, where the magnetic moment of the atoms Mn and Fe has an antiparallel alignment, belong to ground state, and is supported by the experimental results.