Tantalum

Metallurgy

Materials science

Ferromagnetism

Density functional theory

Thermoelectric effect

Debye

Band gap

Magnetism

Thermoelectric materials

Thermodynamics

Physics

Magnetic moment

Condensed matter physics

Computational chemistry

Debye model

Chemistry

Engineering physics

International Journal of Energy Research

International Journal of Energy ResearchVolume 43, Issue 9 p. 4229-4242 RESEARCH ARTICLE Effect of pressure on electronic, magnetic, thermodynamic, and thermoelectric properties of tantalum-based double perovskites Ba2MTaO6 (M = Mn, Cr) Muskan Nabi, Muskan Nabi Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, IndiaSearch for more papers by this authorTahir Mohiuddin Bhat, Corresponding Author Tahir Mohiuddin Bhat bhattahir682@gmail.com orcid.org/0000-0003-0777-8301 Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, India Correspondence Tahir Mohiuddin Bhat, Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474011, India. Email: bhattahir682@gmail.comSearch for more papers by this authorDinesh C. Gupta, Dinesh C. Gupta Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, IndiaSearch for more papers by this author Muskan Nabi, Muskan Nabi Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, IndiaSearch for more papers by this authorTahir Mohiuddin Bhat, Corresponding Author Tahir Mohiuddin Bhat bhattahir682@gmail.com orcid.org/0000-0003-0777-8301 Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, India Correspondence Tahir Mohiuddin Bhat, Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474011, India. Email: bhattahir682@gmail.comSearch for more papers by this authorDinesh C. Gupta, Dinesh C. Gupta Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, IndiaSearch for more papers by this author First published: 23 April 2019 https://doi.org/10.1002/er.4547Citations: 22Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat Summary The tantalum-based double perovskites Ba2MTaO6 (M = Mn, Cr) are studied to understand the effect of pressure on structural, electronic, magnetic, thermodynamic, and thermoelectric properties by means of density functional theory. Ba2MTaO6(M = Mn, Cr) perovskites' own maximum stability in ferromagnetic phase with calculated high magnetic moments of 4.02 and 3.0 μB at zero pressure. Ba2MTaO6 (M = Mn, Cr) perovskites display complete spin polarization, ensuing the half metallic behavior. Effect of high pressure on the electronic structure and magnetism was also studied. The compounds have wide band gap that varies from 2.63 to 2.56 eV as the pressure increases from 0 to 25 GPa in Ba2CrTaO6, while as in Ba2MnTaO6 band gap varies from 2.24 to 1.95 eV as the pressure increase from 0 to 25 GPa. The magnetic moment also shows a decreasing inclination with increase in pressure in both compounds. Also, we calculated the heat capacities, thermal expansion coefficients, Debye temperature and Grüneisen parameter by using the Debye model. Boltzmann's theory was employed to perform post DFT treatment to investigate the thermoelectric properties of the compounds. Citing Literature Volume43, Issue9July 2019Pages 4229-4242 RelatedInformation

Effect of pressure on electronic, magnetic, thermodynamic, and thermoelectric properties of tantalum‐based double perovskites Ba <sub>2</sub> MTaO <sub>6</sub> (M = Mn, Cr)

Effect of pressure on electronic, magnetic, thermodynamic, and thermoelectric properties of tantalum‐based double perovskites Ba 2 MTaO 6 (M = Mn, Cr)

Effect of pressure on electronic, magnetic, thermodynamic, and thermoelectric properties of tantalum‐based double perovskites Ba ₂ MTaO ₆ (M = Mn, Cr)