STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS

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 metho...

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Main Authors: H. H. Medina Chanduví, A. V. Gil Rebaza, L. A. Errico
Format: Article
Language:Spanish
Published: CEILAP-UNIDEF-CONICET-CITEDEF 2021-01-01
Series:Anales (Asociación Física Argentina)
Subjects:
Online Access:https://anales.fisica.org.ar/index.php/analesafa/article/view/2266/2657
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author H. H. Medina Chanduví
A. V. Gil Rebaza
L. A. Errico
author_facet H. H. Medina Chanduví
A. V. Gil Rebaza
L. A. Errico
author_sort H. H. Medina Chanduví
collection DOAJ
description 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+Uapproximations 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 structurecorresponds 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+Upredict 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 Mössbauerspectroscopy results reported in the literature, giving support to the equilibrium structure predicted by FP-LAPW
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spelling doaj.art-a415c59797a14e2994533d7cf13e9e862023-08-28T14:31:42ZspaCEILAP-UNIDEF-CONICET-CITEDEFAnales (Asociación Física Argentina)0327-358X1850-11682021-01-01314121126https://doi.org/10.31527/analesafa.2020.31.4.121STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONSH. H. Medina Chanduví0A. V. Gil Rebaza1L. A. Errico2Instituto de Física La Plata (IFLP) – CONICET, CCT La Plata CONICET, CP 1900 La Plata, ArgentinaInstituto de Física La Plata (IFLP) – CONICET, CCT La Plata CONICET, CP 1900 La Plata, Argentina Departamento de Física, Fac. de Ciencias Exactas, Universidad Nacional de La Plata (UNLP), CP 1900 La Plata, Argentina.Instituto de Física La Plata (IFLP) – CONICET, CCT La Plata CONICET, CP 1900 La Plata, Argentina Departamento de Física, Fac. de Ciencias Exactas, Universidad Nacional de La Plata (UNLP), CP 1900 La Plata, Argentina. VWe 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+Uapproximations 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 structurecorresponds 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+Upredict 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 Mössbauerspectroscopy results reported in the literature, giving support to the equilibrium structure predicted by FP-LAPWhttps://anales.fisica.org.ar/index.php/analesafa/article/view/2266/2657ferriteab-initio calculationsantiferromagnetismhyperfine interactions
spellingShingle H. H. Medina Chanduví
A. V. Gil Rebaza
L. A. Errico
STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS
Anales (Asociación Física Argentina)
ferrite
ab-initio calculations
antiferromagnetism
hyperfine interactions
title STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS
title_full STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS
title_fullStr STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS
title_full_unstemmed STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS
title_short STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS
title_sort structural magnetic and hyperfine properties of the ferritemgfe2o4 an ab initio calculations
topic ferrite
ab-initio calculations
antiferromagnetism
hyperfine interactions
url https://anales.fisica.org.ar/index.php/analesafa/article/view/2266/2657
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AT avgilrebaza structuralmagneticandhyperfinepropertiesoftheferritemgfe2o4anabinitiocalculations
AT laerrico structuralmagneticandhyperfinepropertiesoftheferritemgfe2o4anabinitiocalculations