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

Lokman Ali; Zahidur Rahaman; Atikur Rahman; Afjalur Rahman

doi:doi:10.11648/j.ajmp.20160503.11

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

Lokman Ali, Zahidur Rahaman, Atikur Rahman, Afjalur Rahman

Published in American Journal of Modern Physics (Volume 5, Issue 3)

Received: 4 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.

Published in	American Journal of Modern Physics (Volume 5, Issue 3)
DOI	10.11648/j.ajmp.20160503.11
Page(s)	25-29
Creative Commons	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), 2016. Published by Science Publishing Group

Keywords

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

References

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[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.
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APA Style

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://article.sciencepublishinggroup.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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Author Information

Lokman Ali

Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh
Zahidur Rahaman

Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh
Atikur Rahman

Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh
Afjalur Rahman

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

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Plain Text BibTeX RIS

APA Style

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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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