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Exploration of magnesium based MgX2O4 (X = Rh, Bi) spinels for thermoelectric applications using density functional theory (DFT)
- Source :
- Journal of Materials Research and Technology, Vol 9, Iss 3, Pp 6135-6142 (2020)
- Publication Year :
- 2020
- Publisher :
- Elsevier, 2020.
-
Abstract
- 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 ( a 0 ) 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.
- Subjects :
- lcsh:TN1-997
Materials science
Thermodynamics
02 engineering and technology
01 natural sciences
Biomaterials
WIEN2k
symbols.namesake
Lattice constant
0103 physical sciences
Thermoelectric effect
Electronic band gap
Figure of merit
Born stability criteria
Figure of merit (ZT)
Debye model
lcsh:Mining engineering. Metallurgy
010302 applied physics
Metals and Alloys
021001 nanoscience & nanotechnology
Ab-initio calculations
Poisson's ratio
Surfaces, Coatings and Films
Ceramics and Composites
symbols
Density functional theory
0210 nano-technology
Ground state
Subjects
Details
- Language :
- English
- ISSN :
- 22387854
- Volume :
- 9
- Issue :
- 3
- Database :
- OpenAIRE
- Journal :
- Journal of Materials Research and Technology
- Accession number :
- edsair.doi.dedup.....e8434bb05965c5d8eacc072467f79022