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J. Korean Ceram. Soc. > Volume 61(2); 2024 > Article
Journal of the Korean Ceramic Society 2024;61(2): 258-266.
doi: https://doi.org/10.1007/s43207-023-00340-2
Structural, electronic, magnetic, thermal and thermoelectrical properties of CdCu3Fe4O12 quadruple perovskite complex: an ab initio calculations
I. Ait Elkoua, R. Masrour
Laboratory of Solid Physics, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, BP 1796, Fez, Morocco
Correspondence  R. Masrour ,Email: rachidmasrour@hotmail.com
Received: April 10, 2023; Revised: September 7, 2023   Accepted: October 29, 2023.  Published online: December 6, 2023.
In this paper, we use the functional density theory method with GGA and GGA+U approximations to study the structural, electronic, magnetic, thermal and thermoelectric properties of the complex quadruple perovskite CdCu3Fe4O12. The magnetic state between Cu and Fe is anti-ferromagnetic, and for Cu–Cu and Fe–Fe is ferromagnetic to have the most stable phase namely the ferrimagnetic phase. According to the energy study and the total moment to be evaluated is of the order of – 12 μB, where the ferrimagnetic phase of the quadruple perovskite CdCu3Fe4O12 is the most stable. This structure is characterized by semi-metallic behavior with a gap equal to 0.22 eV and medium polarization of spins according to the GGA approximation. The calculation of the total density of states reveals the existence of a mixed valence for Cu and Fe. The thermal and thermoelectrical properties at room temperature for the perovskite complex CdCu3Fe4O12 compound are: The Seebeck coefficient S = −5, 09 μ V K-1, electrical conductivity 3.63 × 1020Ω-1cm-1s-1 , heat capacity 390 J mol-1 K-1, and the power factor 1010 W m-1 K-2 s-1.
Key words: Quadruple perovskite complex · DFT · FP-LAPW · GGA and GGA + U · Weak ferrimagnetic materials
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