INVESTIGADORES
GIL REBAZA Arles Victor
artículos
Título:
Study of the Magnetic and Electronic Properties of the Fe4N with Pressure
Autor/es:
A.V. GIL REBAZA; J. DESIMONI; E.L. PELTZER Y BLANCÁ
Revista:
PHYSICA B - CONDENSED MATTER
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2009 vol. 404 p. 2872 - 2875
ISSN:
0921-4526
Resumen:
In the present work, we report ab-initio studies of the magnetic property variations with pressure ofboth iron sites in the structure of Fe4N, using full-potential linearized augmented plane wave methodand the PerdewBurkeErnzerhof functional and generalized gradient approximation to describe theexchange-correlation potential are reported. The results show that the magnetic moment of FeI isalmost constant while the magnetic moment of FeII presents a discontinuity when the lattice parameter is varied. This is reflected in the compression of the spin up and down energy bands to different concentration points. The variation in the FeII magnetization arises mainly from changes in the dxy, dxz, dyz and dx2y2 orbitals.
