Magneto-Electronic, Thermodynamic, and Thermoelectric Properties of 5f-Electron System BaBkO3

Abstract

In the present work, the structural, electronic, magnetic, mechanical, thermodynamic, and thermoelectric properties of cubic perovskite BaBkO3 were investigated within the framework of density functional theory using generalized gradient approximation, onsite Coulomb interaction, and modified Becke-Johnson methods. BaBkO3 is stable in the ferromagnetic phase with a magnetic moment of 7 μB. 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 BaBkO3 under high pressure and temperature. BaBkO3 presents high value of Seebeck coefficient and power factor at room temperature with a value of 135 μVK− 1 and 1.5 × 1012μWcm− 1 K− 2 s− 1, respectively. The possession of half metallicity and high Seebeck coefficient makes BaBkO3 suitable for spintronic and thermoelectric device applications.