LAUSR

Abstract The electronic, optical and thermoelectric properties of zirconia-based MgZrO3 oxide have been studied theoretically at a variant pressure up to 25 GPa. Calculations for the formation energy and tolerance factor reveal the thermodynamic and structural stability of MgZrO3. To tune the indirect band gap from to a direct band gap, the optimized structure of MgZrO3 has been subjected to external pressure up to 25 GPa. The optical properties have been discussed in the form of dielectric constant and refraction that brief us about the dispersion, polarization, absorption, and transparency of the MgZrO3. In the end, the thermoelectric parameters have been analyzed at variant pressure against the chemical potential and temperature. The narrow band gap and high absorption in the ultraviolet region increase the demand of the studied oxide for energy harvesting device applications.