Structural, mechanical, thermodynamic, electronic, magnetic and optical properties of ZnFe2O4 ferrite: A DFT study

• Published in: Optical materials 2022-11, Vol.133, p.112930, Article 112930
• Main Authors: Noreen, Shahzadi, Hussain, Abid, Tahir, Muhammad Bilal, Ziya, Amer Bashir, Rehman, Jalil Ur, Usman, Muhammad, Khan, Sajjad Ahmad, Akhtar, Shamim
• Format: Article
• Language: English
• Subjects: Band structure; Density of states; Density-functional theory; Exchange-correlation potential; Spinel ferrite
• ISSN: 0925-3467; 1873-1252
• DOI: 10.1016/j.optmat.2022.112930

The density functional theory (DFT) was employed to investigate the influence of externally applied pressure ranging from 0 to -35 GPa on the structural, electronic, elastic, thermodynamic, optical and magnetic properties of ZnFe2O4 ferrite. The values of the lattice constant of the ZnFe2O4 ferrite as calculated by the computed patterns of XRD proved to be a function of applied pressure and ranged from 8.458 to 7.949 Å whereas, its direct bandgap ranged from 1.246 to 0.563 eV versus 0–35 GPa applied pressure. Thus, both the calculated parameters exhibited an inverse response against the externally applied pressure. The B/G showed that the ZnFe2O4 ferrite was ductile at all the values of applied pressure whereas, the Poisson's ratio indicated that the compound was having an ionic nature of bonding. Owing to the structural stability and the ionic interplay among O2−, Fe3+ and Zn2+ ions in the ZnFe2O4 ferrite, it becomes a suitable compound for application as anode material in high-performance lithium-ion batteries. Moreover, the computed sound velocities and the bond lengths behaved inversely versus the applied pressure and a decrease in their values was noted at higher values of pressure owing to the varying valence electrons of Fe ions. The calculation of the optical parameters showed that ZnFe2O4 ferrite was an excellent absorber of solar radiation in the visible light region and hence, it is an attractive candidate for photocatalytic applications. •The various properties of ZnFe2O4 ferrite were investigated using the DFT-based CASTEP code.•Herein, the evaluation of results at external pressure of 0, 5, 15, 25 and 35 GPa on ZnFe2O4 ferrite is presented.•The structural, electronic, mechanical, thermal, magnetic and optical properties were studied.•The ZnFe2O4 ferrite was an attractive candidate for photocatalytic and electrochemical applications.