Study of the magnetic and electronic propertiesof the Fe4N with pressure

A.V. GIL REBAZA; J. DESIMONI; E. L. PELTZER Y BLANCÁ

PHYSICA B - CONDENSED MATTER

ELSEVIER SCIENCE BV

Año: 2009 vol. 404 p. 2872 - 2875

0921-4526

In the present work,we report ab inicio Studies of the magnetic property variations with pressure of both iron sites in the structure of Fe4N, using full-potential linearized augmented plane wave method and thePerdew–Burke–Ernzerhof functional and generalized gradient approximation to describe the exchange-correlation potential are reported.The results show that the magnetic moment of FeI is almost 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 dx2 _y2 orbitals