Study of structural, magnetic, and physical properties in nano cobalt ferrite by computational analysis

Abstract Using the DFT+U method, we investigated the structural, magnetic, electronic, mechanical, thermal, optical, thermoelectric, and thermodynamic properties of the CoFe 2 O 4 system. The GGA approximation was employed to calculate the exchange–correlation potential. The CoFe 2 O 4 has a metallic bond and is ductile, as determined by Poisson’s and Pugh’s ratio mathematical calculations. Transport properties such as the figure of merit, thermal ( k/τ ) and electrical ( σ/τ ) conductivities, power factor, and Seebeck coefficient were computed to explain the thermal behavior of this spinel. Additionally, optical parameters like energy loss L ( ω ), absorption coefficient α ( ω ), dielectric constants ε ( ω ), optical conductivity σ ( ω ), reflectivity R ( ω ), extinction coefficient k ( ω ), and refractive index n ( ω ) are investigated. Lastly, we study how the magnetic phase transitions, magnetization, critical temperature, and specific heat capacity of this material are affected by an external magnetic field at constant pressure. Around the critical temperature, magnetic entropy and relative cooling capacity for various external magnetic fields are obtained.