Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Exploration of magnesium based MgX2O4 (X = Rh, Bi) spinels for thermoelectric applications using density functional theory (DFT)
Department of Physics, University of the Punjab, Lahore 54000, Pakistan.
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.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-6659-9771
Show others and affiliations
2020 (English)In: Journal of Materials Research and Technology, ISSN 2238-7854, E-ISSN 2214-0697, Vol. 9, no 3, p. 6135-6142Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 9, no 3, p. 6135-6142
Keywords [en]
Ab-initio calculations, Born stability criteria, Electronic band gap, Figure of merit (ZT)
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-78584DOI: 10.1016/j.jmrt.2020.04.016ISI: 000573931400018Scopus ID: 2-s2.0-85087017103OAI: oai:DiVA.org:ltu-78584DiVA, id: diva2:1424905
Note

Godkänd;2020;Nivå 0;2020-08-16 (johcin)

Available from: 2020-04-20 Created: 2020-04-20 Last updated: 2024-09-02Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Sajjad, Muhammad

Search in DiVA

By author/editor
Sajjad, Muhammad
By organisation
Material Science
In the same journal
Journal of Materials Research and Technology
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 143 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf