Structural and magnetic properties of Cd-Ni spinel ferrites: density functional theory calculations and high-temperature series expansions

ABSTRACT

First-principles calculations of density functional theory (DFT) using the generalized gradient approximation (GGA) and generalized gradient approximation with the Hubbard U (GGA + U) for the exchange-correlation energy functional are used to investigate the structural, electronic, and magnetic properties of the spinel system $C{d}_{x}N{i}_{1-x}F{e}_2{O}_4$ in the range $0\le x\le 1$. High-temperature series expansions (HTSE) combined with the Padé approximants (PA) method and mean field theory (MFT) are applied to the $C{d}_{x}N{i}_{1-x}F{e}_2{O}_4$ systems. The lattice parameter and magnetic moment of Fe and Ni ions increase when Cd content x increases. Density of States (DOS) calculations show that the $C{d}_{x}N{i}_{1-x}F{e}_2{O}_4$ has a semiconductor behaviour. The obtained theoretical results show that the Curie temperature decreases with x. These obtained results are in agreement with experimental ones.

KEYWORDS:

• DFT
• high-temperature series expansions
• critical temperature
• Padé approximants
• magnetic moment

Disclosure statement

No potential conflict of interest was reported by the authors.