| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Optoelectronic Properties, Elastic Moduli and Thermoelectricity of SrAlGa: An Ab Initio Study |
| Roshan Ali1, G. Murtaza2**, Y. Takagiwa3, R. Khenata4, Haleem Uddin2, H. Ullah1, S. A. Khan2 |
1Department of Physics, Government Post Graduate, Jahanzeb College, Saidu sharif, Swat, Pakistan
2Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar
3Department of Advanced Materials Science, The University of Tokyo, Japan
4LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
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| Cite this article: |
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Roshan Ali, G. Murtaza, Y. Takagiwa et al 2014 Chin. Phys. Lett. 31 047102 |
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Abstract Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy, especially in the fields of thermoelectrics and solar cells. We present ab initio total energy calculations within the modified Becke–Johnson generalized gradient approximation (mBJ-GGA) to obtain the physical properties of SrAlGa compounds. The structural, elastic, acoustic, electronic, chemical bonding, optical, and thermoelectric properties are calculated and compared with the available calculation data. The SrAlGa is found to be a small-band-gap (0.125–0.175 eV) material, suitable for thermoelectric applications with a relatively high Seebeck coefficient. Also, SrAlGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.
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Received: 25 November 2013
Published: 25 March 2014
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| PACS: |
71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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