Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

K. S. Al-Rashdi; M. E. Elzain; M. S. Al-Barwani; E. A. Moore; H. M. Widatallah

doi:10.1016/j.materresbull.2022.112095

Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

K. S. Al-Rashdi, M. E. Elzain, M. S. Al-Barwani, E. A. Moore, H. M. Widatallah^*

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The defect structure, hyperfine and magnetic properties of Mn²⁺-doped Fe₃O₄ of the composition Mn_xFe_3-_yO₄(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn²⁺ ions for Fe³⁺ ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn²⁺ impurities are charge-balanced by the occupation of either Mn²⁺ or Fe ³⁺ ions of interstitial tetrahedral sites. The method of GGA with on-site Coulomb interaction approximation for the exchange-correlation potential is used to calculate the electronic structure, hyperfine and magnetic moments of the structurally most preferred models. The results obtained show the model in which all the Mn²⁺ ions substitute for tetrahedral Fe ³⁺ ions with Fe³⁺ ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.

Original language	English
Article number	112095
Pages (from-to)	112095
Journal	Materials Research Bulletin
Volume	159
DOIs	https://doi.org/10.1016/j.materresbull.2022.112095
Publication status	Published - Mar 1 2023

Keywords

DFT calculations
Defects
Hyperfine
Magnetic properties
Magnetite

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.1016/j.materresbull.2022.112095

Cite this

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title = "Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)",

abstract = "The defect structure, hyperfine and magnetic properties of Mn2+-doped Fe3O4 of the composition MnxFe3-yO4(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn2+ ions for Fe3+ ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn2+ impurities are charge-balanced by the occupation of either Mn2+ or Fe 3+ ions of interstitial tetrahedral sites. The method of GGA with on-site Coulomb interaction approximation for the exchange-correlation potential is used to calculate the electronic structure, hyperfine and magnetic moments of the structurally most preferred models. The results obtained show the model in which all the Mn2+ ions substitute for tetrahedral Fe 3+ ions with Fe3+ ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.",

keywords = "DFT calculations, Defects, Hyperfine, Magnetic properties, Magnetite",

author = "Al-Rashdi, {K. S.} and Elzain, {M. E.} and Al-Barwani, {M. S.} and Moore, {E. A.} and Widatallah, {H. M.}",

note = "Funding Information: KSA and HMW acknowledge the support of Sultan Qaboos University (SQU), respectively, for a PhD scholarship and the research grant (SQU/Sci/Phys/04/16). All DFT calculations were carried out using the High-Performance Computing Center of New York University, Abu Dhabi. Publisher Copyright: {\textcopyright} 2022 Elsevier Ltd",

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doi = "10.1016/j.materresbull.2022.112095",

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T1 - Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

AU - Al-Rashdi, K. S.

AU - Elzain, M. E.

AU - Al-Barwani, M. S.

AU - Moore, E. A.

AU - Widatallah, H. M.

N1 - Funding Information: KSA and HMW acknowledge the support of Sultan Qaboos University (SQU), respectively, for a PhD scholarship and the research grant (SQU/Sci/Phys/04/16). All DFT calculations were carried out using the High-Performance Computing Center of New York University, Abu Dhabi. Publisher Copyright: © 2022 Elsevier Ltd

PY - 2023/3/1

Y1 - 2023/3/1

N2 - The defect structure, hyperfine and magnetic properties of Mn2+-doped Fe3O4 of the composition MnxFe3-yO4(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn2+ ions for Fe3+ ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn2+ impurities are charge-balanced by the occupation of either Mn2+ or Fe 3+ ions of interstitial tetrahedral sites. The method of GGA with on-site Coulomb interaction approximation for the exchange-correlation potential is used to calculate the electronic structure, hyperfine and magnetic moments of the structurally most preferred models. The results obtained show the model in which all the Mn2+ ions substitute for tetrahedral Fe 3+ ions with Fe3+ ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.

AB - The defect structure, hyperfine and magnetic properties of Mn2+-doped Fe3O4 of the composition MnxFe3-yO4(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn2+ ions for Fe3+ ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn2+ impurities are charge-balanced by the occupation of either Mn2+ or Fe 3+ ions of interstitial tetrahedral sites. The method of GGA with on-site Coulomb interaction approximation for the exchange-correlation potential is used to calculate the electronic structure, hyperfine and magnetic moments of the structurally most preferred models. The results obtained show the model in which all the Mn2+ ions substitute for tetrahedral Fe 3+ ions with Fe3+ ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.

KW - DFT calculations

KW - Defects

KW - Hyperfine

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KW - Magnetite

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Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

Abstract

Keywords

ASJC Scopus subject areas

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Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)