Magnetic, opto-electronic, and thermodynamic properties of half-metallic double perovskite oxide, Ba2YbTaO6: a density functional theory study

Abstract

Double perovskite oxide, Ba2YbTaO6 (BYT), has been studied under the realm of DFT-based calculation implemented in Wien2K code. Spin-polarized electronic and magnetic calculations show the 100% spin polarization across the Fermi level and confirm the half-metallic ferromagnetic (HMF) character for the compound. Bandgap (~ 3.47 eV) is calculated using the mBJ exchange correlation and found to be in good agreement with its reported experimental (3.95 eV) value. It has been found that Yb-f orbitals have major contribution in density of states (DOS) near and at Fermi levels. Optical spectra show that static refractive index is more than one (~ 4.5) and well correlated with the Penn Model. Both absorption and optical conductivity spectra show significance for its application in UV-based opto-electronic devices. Our studied electronic, optical, and magnetic properties suggest that material has significance in spintronic and optical devices.