First-principles computations of YxGa1−x As-ternary alloys: a study on structural, electronic, optical and elastic properties
In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of Y xGa 1 - xAs as a function of yttrium concentration (x) is presented. The computations are performed using the full-potential linearized augmented plane wave plus local orbital me...
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| Format: | Article |
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Springer Verlag
2020
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| _version_ | 1825722315463196672 |
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| author | Touam, S. Belghit, R. Mahdjoubi, R. Megdoud, Y. Meradji, Hocine Khan, Muhammad Shehryar Ahmed, Rashid Khenata, Rabah Ghemid, Sebti Rai, Dibya Prakash Al-Douri, Yarub |
| author_facet | Touam, S. Belghit, R. Mahdjoubi, R. Megdoud, Y. Meradji, Hocine Khan, Muhammad Shehryar Ahmed, Rashid Khenata, Rabah Ghemid, Sebti Rai, Dibya Prakash Al-Douri, Yarub |
| author_sort | Touam, S. |
| collection | UM |
| description | In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of Y xGa 1 - xAs as a function of yttrium concentration (x) is presented. The computations are performed using the full-potential linearized augmented plane wave plus local orbital method designed within density functional theory. Firstly, we performed our calculations on the most stable phases, NaCl and zinc blende, then their transition pressure for each concentration is determined and analysed. Our computed results for the zero yttrium concentration are found consistent with the available experimental measurements as well as with theoretical predictions. Moreover, the dependencies of these parameters upon yttrium concentration (x) were found to be non-linear. We also report computed results on electronic-band structure, electronic energy band gap results and density of states. A systematic study on optical properties to analyse its optoelectronic character and elastic properties is presented. © 2019, Indian Academy of Sciences. |
| first_indexed | 2024-03-06T06:03:48Z |
| format | Article |
| id | um.eprints-24799 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T06:03:48Z |
| publishDate | 2020 |
| publisher | Springer Verlag |
| record_format | dspace |
| spelling | um.eprints-247992020-06-11T04:11:23Z http://eprints.um.edu.my/24799/ First-principles computations of YxGa1−x As-ternary alloys: a study on structural, electronic, optical and elastic properties Touam, S. Belghit, R. Mahdjoubi, R. Megdoud, Y. Meradji, Hocine Khan, Muhammad Shehryar Ahmed, Rashid Khenata, Rabah Ghemid, Sebti Rai, Dibya Prakash Al-Douri, Yarub QC Physics In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of Y xGa 1 - xAs as a function of yttrium concentration (x) is presented. The computations are performed using the full-potential linearized augmented plane wave plus local orbital method designed within density functional theory. Firstly, we performed our calculations on the most stable phases, NaCl and zinc blende, then their transition pressure for each concentration is determined and analysed. Our computed results for the zero yttrium concentration are found consistent with the available experimental measurements as well as with theoretical predictions. Moreover, the dependencies of these parameters upon yttrium concentration (x) were found to be non-linear. We also report computed results on electronic-band structure, electronic energy band gap results and density of states. A systematic study on optical properties to analyse its optoelectronic character and elastic properties is presented. © 2019, Indian Academy of Sciences. Springer Verlag 2020 Article PeerReviewed Touam, S. and Belghit, R. and Mahdjoubi, R. and Megdoud, Y. and Meradji, Hocine and Khan, Muhammad Shehryar and Ahmed, Rashid and Khenata, Rabah and Ghemid, Sebti and Rai, Dibya Prakash and Al-Douri, Yarub (2020) First-principles computations of YxGa1−x As-ternary alloys: a study on structural, electronic, optical and elastic properties. Bulletin of Materials Science, 43 (1). p. 22. ISSN 0250-4707, DOI https://doi.org/10.1007/s12034-019-1978-y <https://doi.org/10.1007/s12034-019-1978-y>. https://doi.org/10.1007/s12034-019-1978-y doi:10.1007/s12034-019-1978-y |
| spellingShingle | QC Physics Touam, S. Belghit, R. Mahdjoubi, R. Megdoud, Y. Meradji, Hocine Khan, Muhammad Shehryar Ahmed, Rashid Khenata, Rabah Ghemid, Sebti Rai, Dibya Prakash Al-Douri, Yarub First-principles computations of YxGa1−x As-ternary alloys: a study on structural, electronic, optical and elastic properties |
| title | First-principles computations of YxGa1−x
As-ternary alloys: a study on structural, electronic, optical and elastic properties |
| title_full | First-principles computations of YxGa1−x
As-ternary alloys: a study on structural, electronic, optical and elastic properties |
| title_fullStr | First-principles computations of YxGa1−x
As-ternary alloys: a study on structural, electronic, optical and elastic properties |
| title_full_unstemmed | First-principles computations of YxGa1−x
As-ternary alloys: a study on structural, electronic, optical and elastic properties |
| title_short | First-principles computations of YxGa1−x
As-ternary alloys: a study on structural, electronic, optical and elastic properties |
| title_sort | first principles computations of yxga1 x as ternary alloys a study on structural electronic optical and elastic properties |
| topic | QC Physics |
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