TO STUDY ELECTRONIC AND OPTICAL PROPERTIES OF QZrO3 [Q = Ba, Ca, Sr] BY ALL ELECTRON METHOD

Abstract

The Wien2k code's accurate all-electron FP-LAPW [full potential linearized augmented plane wave] approach with GGA (Generalized Gradient Approximation) is used to investigate the optical and electrical properties of the alkaline earth metal zirconate perovskites QZrO3 (Q = Ba, Ca, Sr). It is determined that the theoretically computed lattice constants correlate well with the empirically measured values. All of the compounds listed are known to be indirect gap barriers. For these compounds, optical constant dispersion such as the fictive and actual elements of dipole functions, absorption values, refractive indexes, reflectivity, and absorption coefficients have also been computed. These polycrystalline structures may find application in electronic, thermal coating materials, and optical systems operating in the UV-visible region of the electromagnetic spectrum due to their high absorption qualities.