Issue 28, 2019, Issue in Progress

Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba2MTaO6 (M = Er, Tm)

Abstract

The structural, electronic, optical, thermodynamic and thermoelectric properties of double perovskites Ba2MTaO6 (M = Er, Tm) have been studied. These alloys stabilize in cubic structure with paramagnetic phases and structural parameters that are in good agreement with experimental results. The elastic parameters reveal both materials as being super hard and brittle in nature. The band profile displays the direct bandgap semiconducting behavior of both compounds in the spin-up channels. The optical coefficients, viz. optical conductivity, reflectivity and electron energy loss, are intended for a photon energy of up to 14 eV to perceive the optical response. The effects of temperature and pressure on the thermodynamic properties have also been evaluated via the quasi-harmonic Debye model. Post-DFT treatment was performed to explore the thermoelectric properties; both perovskites exhibit a colossal power factor of 90 × 1011 W m−1 K−2 s−1 and 5 × 85 × 1011 W m−1 K−2 s−1 for Ba2TmTaO6 and Ba2ErTaO6, respectively, at 800 K.

Graphical abstract: Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba2MTaO6 (M = Er, Tm)

Article information

Article type
Paper
Submitted
09 Mar 2019
Accepted
26 Apr 2019
First published
21 May 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 15852-15867

Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba2MTaO6 (M = Er, Tm)

M. Nabi and D. C. Gupta, RSC Adv., 2019, 9, 15852 DOI: 10.1039/C9RA01797F

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements