Exploration of magnesium based MgX2O4 (X = Rh, Bi) spinels for thermoelectric applications using density functional theory (DFT)

Farzana Majid, M. Tauqeer Nasir, Eman Algrafy, Muhammad Sajjad, N. A. Noor, Asif Mahmood, Shahid M. Ramay

Research output: Journal PublicationArticlepeer-review

40 Citations (Scopus)

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 (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.

Original languageEnglish
Pages (from-to)6135-6142
Number of pages8
JournalJournal of Materials Research and Technology
Volume9
Issue number3
DOIs
Publication statusPublished - 2020
Externally publishedYes

Keywords

  • Ab-initio calculations
  • Born stability criteria
  • Electronic band gap
  • Figure of merit (ZT)

ASJC Scopus subject areas

  • Ceramics and Composites
  • Biomaterials
  • Surfaces, Coatings and Films
  • Metals and Alloys

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