Materials Map

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The Materials Map is an open tool for improving networking and interdisciplinary exchange within materials research. It enables cross-database search for cooperation and network partners and discovering of the research landscape.

The dashboard provides detailed information about the selected scientist, e.g. publications. The dashboard can be filtered and shows the relationship to co-authors in different diagrams. In addition, a link is provided to find contact information.

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The Materials Map is still under development. In its current state, it is only based on one single data source and, thus, incomplete and contains duplicates. We are working on incorporating new open data sources like ORCID to improve the quality and the timeliness of our data. We will update Materials Map as soon as possible and kindly ask for your patience.

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in Cooperation with on an Cooperation-Score of 37%

Topics

Publications (5/5 displayed)

  • 2023Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition MnxFe3-yO4 (y = ⅔ x)1citations
  • 2019Fluorinated perovskite as magnetic spin-polarised semiconductorcitations
  • 2012Atomistic simulation and ab initio study of the defect structure of spinel-related Li 0.5-0.5xMg xFe 2.5-0.5xO 4 7citations
  • 2011Formation, cationic site exchange and surface structure of mechanosynthesized EuCrO<sub>3</sub> nanocrystalline particles32citations
  • 2009The Formation of Nanocrystalline SrFeO3−δ Using Mechano-Synthesis and Subsequent Sintering: Structural and Mössbauer Studies23citations

Places of action

Chart of shared publication
Elzain, M. E.
1 / 1 shared
Al-Rashdi, K. S.
1 / 1 shared
Moore, E. A.
3 / 3 shared
Barwani, Muataz Al
2 / 5 shared
Mohammed, A. A.
1 / 2 shared
Babo, A. A.
1 / 1 shared
Elzain, M.
1 / 2 shared
Wynter, C. I.
1 / 1 shared
Klencsár, Z.
1 / 4 shared
Al-Rawas, A. D.
2 / 2 shared
Moore, Elaine
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Johnson, C.
2 / 5 shared
Al-Harthi, S. H.
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Brown, D. E.
1 / 2 shared
Gimelseed, A. M.
1 / 1 shared
Gismelseed, A. M.
1 / 1 shared
Stewart, S. J.
1 / 1 shared
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2023
2019
2012
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Co-Authors (by relevance)

  • Elzain, M. E.
  • Al-Rashdi, K. S.
  • Moore, E. A.
  • Barwani, Muataz Al
  • Mohammed, A. A.
  • Babo, A. A.
  • Elzain, M.
  • Wynter, C. I.
  • Klencsár, Z.
  • Al-Rawas, A. D.
  • Moore, Elaine
  • Johnson, C.
  • Al-Harthi, S. H.
  • Brown, D. E.
  • Gimelseed, A. M.
  • Gismelseed, A. M.
  • Stewart, S. J.
OrganizationsLocationPeople

article

Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition MnxFe3-yO4 (y = ⅔ x)

  • Widatallah, H. M.
  • Elzain, M. E.
  • Al-Rashdi, K. S.
  • Moore, E. A.
  • Barwani, Muataz Al
Abstract

<p>The defect structure, hyperfine and magnetic properties of Mn<sup>2+</sup>-doped Fe<sub>3</sub>O<sub>4</sub> of the composition Mn<sub>x</sub>Fe<sub>3-</sub><sub>y</sub>O<sub>4</sub>(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn<sup>2+</sup> ions for Fe<sup>3+</sup> ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn<sup>2+</sup> impurities are charge-balanced by the occupation of either Mn<sup>2+</sup> or Fe <sup>3+</sup> 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 Mn<sup>2+</sup> ions substitute for tetrahedral Fe <sup>3+</sup> ions with Fe<sup>3+</sup> ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.</p>

Topics
  • impedance spectroscopy
  • simulation
  • density functional theory
  • interstitial
  • defect structure