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| A first principle study of the structural, electronic, and magnetic phase transitions in perovskite CaCu3Co4O12 via Resubstitution at the Cosite |
Shahid Mehmood1, Zahid Ali1,2
, Rahman Zada1 |
1Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, Pakistan
2Center for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower), 18800, Pakistan |
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Received: May 1, 2024; Revised: October 9, 2024 Accepted: October 19, 2024. Published online: November 25, 2024. |
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| ABSTRACT |
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DFT study was carried out on the structural, electronic, elastic and magnetic properties of the quaternary perovskites CaCu3Co4-xRexO12 (x = 0, 2, and 4) using GGA + U potential. Through structural optimization, it was observed that CaCu3Co2Re2O12 is stable in the Pn-3 space group and structural phase transition occurs from the Im-3 space group as a result of the substitution of Re at the Co site. CaCu3Co2Re2O12 exhibits higher thermodynamic stability compared to the other compounds, as evidenced by its cohesive energy and enthalpy of formation. The stability of the compounds is also confirmed through phonon calculations. By substituting Re at the Co site, these compounds undergo a transformation from metallic to semi-metallic. Additionally, this substitution also changes the host compound from being ferromagnetic (FM) to non-magnetic through the ferrimagnetic (FiM) spin state. The electrical resistivity of all these compounds confirms the calculated electronic behaviors. These compounds exhibit mechanical stability, with anisotropic behavior and ductile nature. Both CaCu3Co4O12 and CaCu3Co2Re2O12 have excellent prospects for use in magnetic storage and spintronics due to their FM and FiM properties, respectively. |
| Key words:
Quaternary oxides · Density functional theory · Structural properties · Electronic band profiles · Elastic properties · Magnetic properties |
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