Investigations of physical aspects of spinel ABi2O4 (A=Zn, Cd) oxides via ab-initio calculations

Publication date: Available online 7 March 2019Source: Physics Letters AAuthor(s): M. Waseem, I. Mahmood, Muhammad Rashid, Irfan Qasim, A. LarefAbstractThis present study aims to unravel physical properties of spinel oxides in cubic phase represented by general empirical formula of ABi2O4 (A=Zn, Cd) using full potential lineralized augmented plane plus local orbital (LAPW+lo) method. The structural aspect of spinel oxides in cubic phase has been investigated by Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol-GGA). The thermodynamic stability of ABi2O4 is established by computing the cohesive energies. On the other hand, born stability standard which is based on Chapin's tensor analysis method revealed that the mechanical stability of the oxide compounds under considerations gives a stable cubic phase. For a better prediction of electronic and thermoelectric properties of these compounds, the modified Tran-Bhala Becke and Johnson (TB-mBJ) potential is used which revels very precise band gap. Other than these investigations, thermoelectric characteristics i.e., Wiedman-Tranz constant, See-back coefficient and power factor are calculated and it provides essential data for fabrication of thermoelectric devices.

Source: Physics Letters A - March 8, 2019 Category: Physics Source Type: research