Exploring ZnFeSnO4 double spinel: A thorough investigation of mechanical, dynamical, magneto-electronic properties and lattice thermal conductivity

Abstract

Double spinel materials ABB'O4 emerge as an innovative class of oxides with promising technological applications. First-principles calculations are employed to explore the fundamental properties of the double spinel ZnFeSnO4. Its elasticity and dynamic stability are investigated using the pseudo-potential plane wave (PP-PW) method, while the full-potential linearized augmented plane wave (FP-LAPW) approach is used to study its electronic and magnetic properties. The results reveal favorable thermodynamic stability, mechanical robustness, and dynamical stability for ZnFeSnO4. Analysis using GGA + U (U = 6 eV) in the FP-LAPW framework predicts half-metallic ferromagnetism, a highly desirable characteristic for spintronic applications due to its potential spin-polarized currents. However, the use of the mBJ functional results in semiconducting character with bandgaps of 1.813 eV, and 1.524 eV for spin-up and spin-down, respectively. Hence, the outcomes of the computations pertaining to the electronic characteristics are contingent upon the selection of the exchange-correlation functional. Furthermore, the calculated low lattice thermal conductivity of ZnFeSnO4 indicates its potential suitability for thermoelectric applications.