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Effect of pressure on electronic, magnetic, thermodynamic, and thermoelectric properties of tantalum‐based double perovskites Ba 2 MTaO 6 (M = Mn, Cr)
Author(s) -
Nabi Muskan,
Bhat Tahir Mohiuddin,
Gupta Dinesh C.
Publication year - 2019
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.4547
Subject(s) - thermoelectric effect , condensed matter physics , magnetic moment , debye model , ferromagnetism , magnetism , tantalum , materials science , density functional theory , band gap , debye , thermodynamics , chemistry , metallurgy , computational chemistry , physics
Summary The tantalum‐based double perovskites Ba 2 MTaO 6 (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. Ba 2 MTaO 6 (M = Mn, Cr) perovskites' own maximum stability in ferromagnetic phase with calculated high magnetic moments of 4.02 and 3.0 μ B at zero pressure. Ba 2 MTaO 6 (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 Ba 2 CrTaO 6 , while as in Ba 2 MnTaO 6 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.