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.
Dec 16, 2025
Jan 17, 2020
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723
https://journals.pan.pl/publication/131930