Title
Structural, magnetic and hyperfine properties of the ferrite mgfe<inf>2</inf>o<inf>4</inf>: An ab-initio calculations
Other title
Propiedades estructurales, magnéticas e hiperfinas de la ferrita mgfe2o4: Estudio mediante cálculos ab-initio
Date Issued
01 January 2020
Access level
open access
Resource Type
journal article
Author(s)
Universidad Nacional de La Plata
Publisher(s)
Centro de Investigaciones en Laseres y Aplicaciones
Abstract
We present here a first principles study of the structural, electronic, magnetic, and hyperfine properties of magnesium ferrite, MgFe2O4 (spinel structure). The study was carried out within the framework of Functional Density Theory (DFT) using the full potential linearized augmented plane waves method (FPLAPW) using both the Generalized Gradient (GGA) and the GGA+U approximations for the exchange and correlation potential. To discuss the magnetic ordering and the lowest energy structure of the system we consider different distributions of Mg and Fe ions in both cationic sites of the spinel structure, as well as different spin configurations. Our calculations predict that the equilibrium structure corresponds to an inverted antiferromagnetic configuration, in which the magnetic moments of the Fe atoms located at sites A are ferromagnetically ordered among themselves and antiferromagnetically with respect to the Fe located at the sublattice of sites B. Our GGA calculations underestimate the energy band-gap of the system, while GGA+U predict a band-gap of 2.3 eV, in excellent agreement with the reported values. The results for the hyperfine properties at the Fe sites (isomer shift, quadrupole splitting and hyperfine field) are in excellent agreement with the Mössbauer spectroscopy results reported in the literature, giving support to the equilibrium structure predicted by FP-LAPW.
Start page
121
End page
126
Volume
31
Issue
4
Language
Spanish
OCDE Knowledge area
Química física
Física y Astronomía
Subjects
Scopus EID
2-s2.0-85107380138
Source
Anales de la Asociacion Fisica Argentina
ISSN of the container
18501168
Sponsor(s)
Esta investigación fue parcialmente financiada por CONICET (PIP0747, PIP0720, PIP 0039-2017), UNLP (proyectos 11/X678, 11/X680, 11/X708, 11/X788, 11/X792), ANPCyT (PICT 2016-4083), UNNOBA-SIB0176 y el Proyecto Acelerado de Cálculo 2017, Red Nacional de Computación de Alto Desempeño (SNCAD-MINCyT)-HPC Cluster, Rosario. Argentina.
Sources of information:
Directorio de Producción Científica
Scopus