First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound
American Journal of Modern Physics
Volume 5, Issue 3, May 2016, Pages: 25-29
Received: Jan. 4, 2016; Accepted: Jan. 13, 2016; Published: Apr. 16, 2016
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Authors
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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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.
Keywords
Intermetallic Compounds, MgRh, Crystal Structure, Electronic Properties, Optical Properties
To cite this article
Lokman Ali, Zahidur Rahaman, Atikur Rahman, Afjalur Rahman, First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound, American Journal of Modern Physics. Vol. 5, No. 3, 2016, pp. 25-29. doi: 10.11648/j.ajmp.20160503.11
Copyright
Copyright © 2016 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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