Magneto-Electronic, Thermodynamic, and Thermoelectric Properties of 5f-Electron System BaBkO{sub 3}
In the present work, the structural, electronic, magnetic, mechanical, thermodynamic, and thermoelectric properties of cubic perovskite BaBkO{sub 3} were investigated within the framework of density functional theory using generalized gradient approximation, onsite Coulomb interaction, and modified Becke-Johnson methods. BaBkO{sub 3} is stable in the ferromagnetic phase with a magnetic moment of 7 μ{sub B}. The spin-polarized electronic band structure reveals 100% spin polarization of the material with metallic character in spin-up state and semiconducting in spin-down state. Pugh and Cauchy relation displays that the material is highly ductile. The quasi-harmonic Debye model was used to determine the thermodynamic properties of BaBkO{sub 3} under high pressure and temperature. BaBkO{sub 3} presents high value of Seebeck coefficient and power factor at room temperature with a value of 135 μVK{sup − 1} and 1.5 × 10{sup 12}μWcm{sup − 1} K{sup − 2} s{sup − 1}, respectively. The possession of half metallicity and high Seebeck coefficient makes BaBkO{sub 3} suitable for spintronic and thermoelectric device applications.
- OSTI ID:
- 22921235
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 6; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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