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First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study

Received: Oct. 21, 2018    Accepted: Jan. 14, 2019    Published: Jan. 31, 2019
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Abstract

The ground state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first principles study. The crystallographic structure of FeCo consists with body-centered cubic lattice that is described in space group Im-3m (229). The geometry is optimized with zero applied pressure and the optimized lattice constant is found to be 2.854Å. The electronic energy bands represent the overlapped between valence and conductance electronic states and confirm zero forbidden gaps i.e. metallic nature of the FeCo alloy. The Fermi surfaces manifest the anisotropic features of electronic energy dispersion along the high symmetry directions (X-R-M-G-R) of the Brillouin zone. The total density of states arises from the contribution of the electronic states of Co and Fe atoms. The calculated spin magnetic moments of FeCo alloy is 1.26μB. The spin magnetic moments mainly come from the exchange interactions among electronic spins, which confirms the strong electron-electron interactions. Moreover, the optical properties are computed which also attest the metallic behavior of the material. The optical measurements indicate that FeCo alloy is an optically anisotropic material. The obtained loss spectrum reveals the plasmonic excitations that is important for many magneto-optical applications.

DOI 10.11648/j.ep.20190301.11
Published in Engineering Physics ( Volume 3, Issue 1, June 2019 )
Page(s) 1-5
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

FeCo, Spin Polarization, Magnetic Moments, Optical Properties, Plasmon

References
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[6] S. J. Lee, J. H. Cho, C. Lee, J. Cho, Y. R. Kim and J. K. Park (2011) Synthesis of Highly Magnetic Graphite-Encapsulated FeCo Nanoparticles Using A Hydrothermal Process. Nanotechnology 22, 375603.
[7] A. Hossain, M. S. I. Sarker, M. K. R. Khan, F. A. Khan, M. Kamruzzaman and M. M. Rahman (2018), Structural, Magnetic, and Electrical Properties of Sol–Gel Derived Cobalt Ferrite Nanoparticles. Appl. Phys. A 124, 608:1-7.
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[14] D. Vanderbilt (1990), Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 41, 7892-7895.
[15] T. H. Fisher and J. Almolf (1992), General Methods for Geometry and Wave Function Optimization. J. Phys. Chem. 96, 9768-9774.
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    Ali Hossain, Rafiqul Islam. (2019). First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study. Engineering Physics, 3(1), 1-5. https://doi.org/10.11648/j.ep.20190301.11

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    Ali Hossain; Rafiqul Islam. First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study. Eng. Phys. 2019, 3(1), 1-5. doi: 10.11648/j.ep.20190301.11

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    AMA Style

    Ali Hossain, Rafiqul Islam. First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study. Eng Phys. 2019;3(1):1-5. doi: 10.11648/j.ep.20190301.11

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  • @article{10.11648/j.ep.20190301.11,
      author = {Ali Hossain and Rafiqul Islam},
      title = {First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study},
      journal = {Engineering Physics},
      volume = {3},
      number = {1},
      pages = {1-5},
      doi = {10.11648/j.ep.20190301.11},
      url = {https://doi.org/10.11648/j.ep.20190301.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ep.20190301.11},
      abstract = {The ground state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first principles study. The crystallographic structure of FeCo consists with body-centered cubic lattice that is described in space group Im-3m (229). The geometry is optimized with zero applied pressure and the optimized lattice constant is found to be 2.854Å. The electronic energy bands represent the overlapped between valence and conductance electronic states and confirm zero forbidden gaps i.e. metallic nature of the FeCo alloy. The Fermi surfaces manifest the anisotropic features of electronic energy dispersion along the high symmetry directions (X-R-M-G-R) of the Brillouin zone. The total density of states arises from the contribution of the electronic states of Co and Fe atoms. The calculated spin magnetic moments of FeCo alloy is 1.26μB. The spin magnetic moments mainly come from the exchange interactions among electronic spins, which confirms the strong electron-electron interactions. Moreover, the optical properties are computed which also attest the metallic behavior of the material. The optical measurements indicate that FeCo alloy is an optically anisotropic material. The obtained loss spectrum reveals the plasmonic excitations that is important for many magneto-optical applications.},
     year = {2019}
    }
    

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  • TY  - JOUR
    T1  - First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
    AU  - Ali Hossain
    AU  - Rafiqul Islam
    Y1  - 2019/01/31
    PY  - 2019
    N1  - https://doi.org/10.11648/j.ep.20190301.11
    DO  - 10.11648/j.ep.20190301.11
    T2  - Engineering Physics
    JF  - Engineering Physics
    JO  - Engineering Physics
    SP  - 1
    EP  - 5
    PB  - Science Publishing Group
    SN  - 2640-1029
    UR  - https://doi.org/10.11648/j.ep.20190301.11
    AB  - The ground state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first principles study. The crystallographic structure of FeCo consists with body-centered cubic lattice that is described in space group Im-3m (229). The geometry is optimized with zero applied pressure and the optimized lattice constant is found to be 2.854Å. The electronic energy bands represent the overlapped between valence and conductance electronic states and confirm zero forbidden gaps i.e. metallic nature of the FeCo alloy. The Fermi surfaces manifest the anisotropic features of electronic energy dispersion along the high symmetry directions (X-R-M-G-R) of the Brillouin zone. The total density of states arises from the contribution of the electronic states of Co and Fe atoms. The calculated spin magnetic moments of FeCo alloy is 1.26μB. The spin magnetic moments mainly come from the exchange interactions among electronic spins, which confirms the strong electron-electron interactions. Moreover, the optical properties are computed which also attest the metallic behavior of the material. The optical measurements indicate that FeCo alloy is an optically anisotropic material. The obtained loss spectrum reveals the plasmonic excitations that is important for many magneto-optical applications.
    VL  - 3
    IS  - 1
    ER  - 

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Author Information
  • Department of Chemical Nanoengineering, University of Aix-Marseille, Marseille, France; Department of Physics, University of Rajshahi, Rajshahi, Bangladesh

  • Department of Electrical & Electronic Engineering, Manarat International University, Dhaka, Bangladesh

  • Section