Structural and Magnetic Properties of Cd–Co Ferrites: Density Functional Theory Calculations and High-Temperature Series Expansions.

First-principles calculations of density functional theory (DFT) are used to investigate the structural, electronic, and magnetic properties of the spinel system CdxCo1−xFe2O4 (x = 0, 0.5, and 1). High-temperature series expansions (HTSE) combined with the Padé approximants (PA) method and mean field theory (MFT) have been used to calculate the critical temperature (TC). The lattice parameter and the local magnetic moments of Co and Fe increased when Cd content x increases. The obtained theoretical results show that the Curie temperature decrease with x. Density of states (DOS) calculations show a half-metallic behavior for x = 0.5 and semiconducting behavior for x = 0 and 1. This work, provide useful information for the substitution effect of a nonmagnetic ion on the properties of spinel ferrites, based on first-principles calculations and HTSE. [ABSTRACT FROM AUTHOR]