Study of pressure induced physical properties of ZnZrO3 perovskite using density functional theory.

• Density functional theory calculations under varying pressure are performed for ZnZrO 3. • Structural and elastic properties depict stability of ZnZrO 3. • A shift from indirect to direct band gap is observed due to employed pressure. • The computed optical parameters indicate potential opto-electronic devices applications. • The temperature effect on thermoelectric properties indicate that the material can be used even at elevated temperatures. The zinc zirconate ZnZrO 3 perovskite have been studied with respect to their physical properties by inducing pressure upto20 GPa. The predicted value of lattice constant for ZnZrO 3 determined using PBEsol-GGA is reasonable agreement with experimental value. Our calculations showed that Born mechanical stability criteria, confirmed the mechanical stability in cubic phase. Further, through Poisson and Pugh's ratios critical limits, the findings of the ductile strength have been computed. To explore the pressure induced band structure modification, a varying external pressure from 0 GPa to 20 GPa has been applied with a step size of 5 GPa. The change in band structure significantly affected the optical properties of the material under study. It was observed that the band gap of ZnZrO 3 shifted from indirect to direct at applied pressure of 15 GPa. The effect of this shifting on the dielectric constant, optical loss factor, reflection, refraction and absorption has been carried out in this work. To probe the potential of this composition for thermoelectric applications, its electrical conductivity, thermal conductivity, See-beck coefficient and power factor were also calculated. [ABSTRACT FROM AUTHOR]