PROPIEDADES ESTRUCTURALES, MAGNÉTICAS E HIPERFINAS DE LA FERRITA MgFe2O4: ESTUDIO MEDIANTE CÁLCULOS AB-INITIO

We present here a first principles study of the structural, electronic, magnetic, and hyperfine properties magnesium ferrite, MgFe2O4 (spinel structure). The was carried out within framework Functional Density Theory (DFT) using full potential linearized augmented plane waves method (FPLAPW) both Generalized Gradient (GGA) GGA+U approximations for exchange correlation potential. To discuss magnetic ordering lowest energy structure system we consider different distributions Mg Fe ions in cationic sites spinel structure, as well spin configurations. Our calculations predict that equilibrium corresponds to an inverted antiferromagnetic configuration, which moments atoms located at A are ferromagnetically ordered among themselves antiferromagnetically with respect sublattice B. GGA underestimate band-gap system, while 2.3 eV, excellent agreement reported values. results (isomer shift, quadrupole splitting field) Mössbauer spectroscopy literature, giving support predicted by FP-LAPW.