Computational systematic study of pressure driven changes in electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties of CaZrO3 for optoelectronic and thermoelectric applications

Calcium Zirconate Oxide (CaZrO3) was studied in this work for its electronic, optical, structural, thermoelectric and thermodynamic properties in the consistent external pressure from 0 to 100 GPa. The correlation functionals utilized have been Generalized Gradient Approximations (GGA) and Heyd-Scuseria-Ernzerhof (HSE03). The structure maintains its cubical structure for a maximum of 100 GPa, while the lattice parameters gradually decrease when exposed to external pressure. Band structure are seen an indirect band at 0–40 GPa whereas direct band at 60–100 GPa (4.737–4.629 eV). To further comprehend the band gap, decrease with the estimated partial densities of states (PDOS) for bulk CaZrO3 for Ca, Zr and O are also estimated. Optical properties such as absorption I(ω), complex optical conductivity σ (ω), complex dielectric function ε(ω), loss function L(ω), reflectivity R(ω) and complex refractive index n(ω) varies significantly with external pressure ranges from 0 to 100 GPa. Mechanical stability is only observed at pressures up to 0–100 GPa becomes stable according to elastic constants. According to Pugh's ratio, the compound is ductile at 0–100 GPa. Whereas Poisson ratio shows metallic bonding up to 100 GPa, our predicted findings show anisotropic nature. According to the thermoelectric properties, these phases could potentially beneficial for thermoelectric devices. Thermodynamic parameters with respect to both temperature and pressure, including heat capacity, thermal expansion, and Debye temperature, from 0 to 1000 K and 0–100 GPa. CZO has phonon density of states and dispersion are calculated along high symmetry directions. This structure is dynamically stable and all frequencies are in the positive phonon spectrum. •Study examines CaZrO3 under pressure.•Structure maintains cubical form, lattice parameters decrease.•Optical properties vary with pressure.•Compound shows stability, ductility and anisotropy.•Phases are potentially beneficial for thermoelectrics.