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Exploration of magn...
Exploration of magnesium based MgX2O4 (X = Rh, Bi) spinels for thermoelectric applications using density functional theory (DFT)
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- Majid, Farzana (författare)
- Department of Physics, University of the Punjab, Lahore 54000, Pakistan
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- Nasir, M. Tauqeer (författare)
- Department of Physics, University of the Punjab, Lahore 54000, Pakistan
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- Algrafy, Eman (författare)
- Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia
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- Sajjad, Muhammad (författare)
- Luleå tekniska universitet,Materialvetenskap
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- Noor, N.A. (författare)
- Department of Physics, University of Lahore, 54000 Lahore, Pakistan
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- Mahmood, Asif (författare)
- College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Saudi Arabia
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- Ramay, Shahid M. (författare)
- Physics and Astronomy Department, College of Science, King Saud University, Riyadh, Saudi Arabia
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Department of Physics, University of the Punjab, Lahore 54000, Pakistan Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P O. Box 1982, 31441, Dammam, Saudi Arabia. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia (creator_code:org_t)
- Elsevier, 2020
- 2020
- Engelska.
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Ingår i: Journal of Materials Research and Technology. - : Elsevier. - 2238-7854. ; 9:3, s. 6135-6142
- Relaterad länk:
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https://doi.org/10.1...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- By using WIEN2k code, we investigated the mechanical and thermoelectric properties of magnesium based MgX2O4 (X = Rh and Bi) spinels. To compute the mechanical behavior of MgX2O4 (X = Rh and Bi), the Perdew-Bruke-Ernzerhof (PBEsol) flavor of generalized gradient approximation is used. From structural optimization, ground state lattice constant (a0) show a comparable with the previously evaluated theoretical and experimental values. The Born stability criterion represents that the investigated spinels are stable in the cubic phase and their ductile behaviors are observed by calculating Pugh’s ratio as well as Poisson ratio. Besides, thermodynamic behavior is concluded in terms of the Debye temperature. To investigate the electronic and thermoelectric behavior, the modified Becke and Johnson (mBJ) potential is employed. Finally, we investigated the thermoelectric behavior to represent the importance of studied spinels in thermoelectric appliances by calculating the figure of merit (ZT). High values of the See-beck coefficient and ZT at room temperature explores the potential of the studied spinels in thermoelectric devices.
Ämnesord
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Ab-initio calculations
- Born stability criteria
- Electronic band gap
- Figure of merit (ZT)
- Applied Physics
- Tillämpad fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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