Study of structural, electronic, optical and mechanical properties of PbZrO3 under stress: a DFT approach

Abstract

The structural, electronic, optical and mechanical characteristics of PbZrO3 (PZO) at external pressure ranging from 0–550 GPa have been analysed via density functional theory via generalised gradient approximation (GGA) and Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional by applying external pressure up to 0–550 GPa. Band gap of electronic structure gradually decreased (2.434–0.181 eV) as pressure increased, and structure remains cubic at all pressures (0–550 GPa). The ultra-soft pseudopotential technique was applied to analyse the structure of band and its effects at the optical features of PZO in cubic phase. Several mechanical and elastic parameters have been calculated and the results indicate that the material is stiff, inflexible and resistant to shear stress. To confirm that a substance is anisotropic, various anisotropy factors are calculated. Optical properties such as absorption, loss function (L), refractive index (n), reflectivity (R) and the extinction coefficient (k) was computed to determine the impact of external isotropic pressure. PZO is extensively used in optoelectronic devices, it is now possible to employ it in a wide range of electromechanical systems, including infrared detectors, optoelectrical modulators circuits, storage device for memories and capacitors for use in microwave devices with high frequencies.