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

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

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 structura...

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Bibliographic Details
Main Authors: Farzana Majid, M. Tauqeer Nasir, Eman Algrafy, Muhammad Sajjad, N.A. Noor, Asif Mahmood, Shahid M. Ramay
Format: Article
Language:English
Published: Elsevier 2020-05-01
Series:Journal of Materials Research and Technology
Subjects:
Ab-initio calculations
Born stability criteria
Electronic band gap
Figure of merit (ZT)
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785420311820

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http://www.sciencedirect.com/science/article/pii/S2238785420311820

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