American Journal of Modern Physics

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First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound

Received: 04 January 2016    Accepted: 13 January 2016    Published: 16 April 2016
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Abstract

The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). Our calculated structural parameters and corresponding graphical values fit with other previous available experimental data and other theoretical observations. The calculated electronic band structure reveals metallic conductivity and the major contribution comes from Rh-d states. Comparison between our investigated properties and experimental data shows good agreement. The optical functions (dielectric functions, refractive index, absorption spectrum, conductivity, energy loss spectrum and reflectivity) have been calculated and discussed. This is the first quantitative prediction of the electronic and optical properties of intermetallic compound MgRh alloy, since it has not been reported yet. The calculated optical functions reveal that the reflectivity is high in the ultraviolet region up to 73 eV for MgRh, showing this to be promising coating materials.

DOI 10.11648/j.ajmp.20160503.11
Published in American Journal of Modern Physics (Volume 5, Issue 3, May 2016)
Page(s) 25-29
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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

Intermetallic Compounds, MgRh, Crystal Structure, Electronic Properties, Optical Properties

References
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[8] S. Boucetta and F. Zegrar, J. Of Magnesium and Alloys 1 (2013) 128-133.
[9] S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne, Z. Kristallogr. 220 (2005) 567–570.
[10] Materials Studio CASTEP manual_Accelrys, 2010. pp. 261–262. <http:// www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html >.
[11] P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864–B871.
[12] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100 (2008) 136406–136409.
[13] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100 (2008) 136406.
[14] H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
[15] B. G. Pfrommer, M. Cote, S. G. Louie, and M. L. Cohen, J. Comput. Phys. 131, 233 (1997).
[16] Pingli Mao, Bo Yu, Zheng Liu, Feng Wang, Yang Ju, Journal of Magnesium and Alloys 1 (2013) 256-262.
[17] R. S. Mulliken, J. Chem. Phys. 23 (1955) p. 1833.
[18] Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. Phys. Rev. B, 54, 16317-16320 (1996).
[19] Materials Studio CASTEP manual_Accelrys, 2010. pp. 261–262. <http:// www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html >.
[20] M. A. Hossain, M. S. Ali, and A. K. M. A. Islam, Eur. Phys. J. B (2012) 85: 396, DOI: 10.1140/epjb/e2012-30799-0.
[21] Rahman, Atikur, Afjalur Rahman, and Zahidur Rahaman. "First-principles calculations of structural, electronic and optical properties of HfZn2."arXiv preprint arXiv: 1510.04944 (2015).
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Author Information
  • Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh

  • Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh

  • Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh

  • Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh

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    Lokman Ali, Zahidur Rahaman, Atikur Rahman, Afjalur Rahman. (2016). First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound. American Journal of Modern Physics, 5(3), 25-29. https://doi.org/10.11648/j.ajmp.20160503.11

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    ACS Style

    Lokman Ali; Zahidur Rahaman; Atikur Rahman; Afjalur Rahman. First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound. Am. J. Mod. Phys. 2016, 5(3), 25-29. doi: 10.11648/j.ajmp.20160503.11

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    AMA Style

    Lokman Ali, Zahidur Rahaman, Atikur Rahman, Afjalur Rahman. First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound. Am J Mod Phys. 2016;5(3):25-29. doi: 10.11648/j.ajmp.20160503.11

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  • @article{10.11648/j.ajmp.20160503.11,
      author = {Lokman Ali and Zahidur Rahaman and Atikur Rahman and Afjalur Rahman},
      title = {First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound},
      journal = {American Journal of Modern Physics},
      volume = {5},
      number = {3},
      pages = {25-29},
      doi = {10.11648/j.ajmp.20160503.11},
      url = {https://doi.org/10.11648/j.ajmp.20160503.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ajmp.20160503.11},
      abstract = {The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). Our calculated structural parameters and corresponding graphical values fit with other previous available experimental data and other theoretical observations. The calculated electronic band structure reveals metallic conductivity and the major contribution comes from Rh-d states. Comparison between our investigated properties and experimental data shows good agreement. The optical functions (dielectric functions, refractive index, absorption spectrum, conductivity, energy loss spectrum and reflectivity) have been calculated and discussed. This is the first quantitative prediction of the electronic and optical properties of intermetallic compound MgRh alloy, since it has not been reported yet. The calculated optical functions reveal that the reflectivity is high in the ultraviolet region up to 73 eV for MgRh, showing this to be promising coating materials.},
     year = {2016}
    }
    

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  • TY  - JOUR
    T1  - First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound
    AU  - Lokman Ali
    AU  - Zahidur Rahaman
    AU  - Atikur Rahman
    AU  - Afjalur Rahman
    Y1  - 2016/04/16
    PY  - 2016
    N1  - https://doi.org/10.11648/j.ajmp.20160503.11
    DO  - 10.11648/j.ajmp.20160503.11
    T2  - American Journal of Modern Physics
    JF  - American Journal of Modern Physics
    JO  - American Journal of Modern Physics
    SP  - 25
    EP  - 29
    PB  - Science Publishing Group
    SN  - 2326-8891
    UR  - https://doi.org/10.11648/j.ajmp.20160503.11
    AB  - The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). Our calculated structural parameters and corresponding graphical values fit with other previous available experimental data and other theoretical observations. The calculated electronic band structure reveals metallic conductivity and the major contribution comes from Rh-d states. Comparison between our investigated properties and experimental data shows good agreement. The optical functions (dielectric functions, refractive index, absorption spectrum, conductivity, energy loss spectrum and reflectivity) have been calculated and discussed. This is the first quantitative prediction of the electronic and optical properties of intermetallic compound MgRh alloy, since it has not been reported yet. The calculated optical functions reveal that the reflectivity is high in the ultraviolet region up to 73 eV for MgRh, showing this to be promising coating materials.
    VL  - 5
    IS  - 3
    ER  - 

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