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Electronic Structure, Long Range Magnetic Order and Elastic Properties of Cerium Based Non-centro Symmetric Intermetallics CeTAl3 (T = Pd, Pt, Cu, Ag and Au)

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Abstract

Various physical properties of the ternary intermetallics CeTAl3 (T = Pd, Pt, Cu, Ag and Au) are investigated in tetragonal phase with space group I4 mm (No. 107) using generalized gradient approximation (GGA) along with Hubbard potential (U) in the domain of density functional theory (DFT). The calculated results show that the understudy intermetallics are stable in tetragonal symmetry and are found in good agreement with experiments. Magnetic optimization energies show that CePdAl3 is stable in G-type antiferromagnetic (G-AFM) phase, CeTAl3 (T = Cu and Au) are stable in A-AFM, CePtAl3 is spin glass (SG) and CeAgAl3 is stable in ferromagnetic (FM) phase and are confirmed through magnetic susceptibilities. The electronic band profiles, electrical resistivities and electronic thermal conductivities demonstrated the metallic nature of these intermetallics and CePtAl3 is good conductor among this series. The elastic properties show that all these intermetallics are mechanically stable, anisotropic and brittle in nature. The above mention properties make these intermetallics suitable for spintronics, storage and electronic devices.

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The data used in the current study are available from the corresponding author on reasonable request.

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  1. Department of Physics, University of Malakand, Dir (Lower), Chakdara, 18800, Pakistan

    Ikram Ullah, Zahid Ali, Murad Murad & Shahid Mehmood

  2. Center for Computational Materials Science, University of Malakand, Dir (Lower), Chakdara, 18800, Pakistan

    Zahid Ali

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IU: software, formal analysis, visualization, writing—original draft preparation, ZA: supervision, project administration, conceptualization, investigation. MM: data curation, methodology, plotting, reviewing and editing. SM: software, formal analysis, methodology, reviewing and editing.

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Ullah, I., Ali, Z., Murad, M. et al. Electronic Structure, Long Range Magnetic Order and Elastic Properties of Cerium Based Non-centro Symmetric Intermetallics CeTAl3 (T = Pd, Pt, Cu, Ag and Au). J Inorg Organomet Polym (2024). https://doi.org/10.1007/s10904-024-03023-5

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