Electronic and Mechanical Properties of Chemical Bonds (A-O & B-O) in Cubic Phase A+2B+4O3 Perovskite Oxides
Year: 2023
Type: article
Abstract: In the present manuscript, electronic and mechanical properties of a series of ABO3 (A→ alkaline earth metals, B→ transition metal) perovskites are presented. Using the plasma oscillation theory of solids, empirical relations are proposed for computation of the homopolar/ covalent gap (Eh) and heteropolar/ ionic gap (Ec) of the chemical bonds A-O and B-O in the cubic phase of ABO3 perovskites. To examine the validity of our calculated results, the average energy gap (Eg), Phillips ionicity (fi) and covalence (fc) of the chemical bonds of these perovskites are investigated. The dielectric constant (ε∞) and refractive index (n) are computed and the results obtained are analyzed in comparison to results obtained by different researchers and these are found in fairly good agreement. Electronic polarizability (αtotal) was calculated through a well-known phenomenological Clausius-Mossotti relation and the values were found in accord with the results obtained from the Chemla’s relation. Further, a simple Neumann scaling approach has been employed to estimate the bulk modulus of these materials using the Phillips ionicity model. Present estimations are found in excellent agreement with the available experimental reports as compared to other such previous theoretical reports. This report supports the composition of new perovskites and hereto perceives their other properties for optoelectronics, photonics, mechanical and thermoelectric devices.
Authors: Niharika Yadav, Dhirendra Singh Yadav, Preeti Varshney, Rajesh Chandra Gupta
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4389688698