Ab-initio Investigation of the Physical features of Pt-Co Intermetallic Compounds

doi:10.26565/2312-4334-2026-3-43

H. Grimed Laboratoire des matériaux et génie énergétique (LMGE), Université 20 Août 1955, Skikda, Algeria; Laboratoire LRPCSI, Université du 20 Août1955, Skikda, Algeria
R. Boulechfar Laboratoire des matériaux et génie énergétique (LMGE), Université 20 Août 1955, Skikda, Algeria https://orcid.org/0009-0006-2015-739X
H. Ben Bensadalla Laboratoire des matériaux et génie énergétique (LMGE), Université 20 Août 1955, Skikda, Algeria
F. Semari Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique, Université de Mascara, Mascara, Algeria https://orcid.org/0009-0001-0778-9118
Y. Khenioui Department of Structure and Cladding Materials, Division of Fuel Technology, Draria Nuclear Research Center, Sebala, Draria, Algiers, Algeria
D. Sayad Laboratoire d’Electronique de Skikda (LRES), Department of Electrical Engineering, University 20 Aout 1955, Skikda, Skikda, Algeria https://orcid.org/0000-0002-8179-8127
M. Boudjelal Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique, Université de Mascara, Mascara, Algeria https://orcid.org/0000-0001-5772-1878
H. Meradji Radiation Physics Laboratory, Department of Physics, Faculty of Sciences, Badji Mokhtar University, Annaba, Algeria https://orcid.org/0000-0002-3359-3725
S. Ghemid Radiation Physics Laboratory, Department of Physics, Faculty of Sciences, Badji Mokhtar University, Annaba, Algeria
D. Singh Department of Physics, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, Veer Bahadur Singh Purvanchal University, Jaunpur, U.P., India https://orcid.org/0000-0002-3011-2375
R. Khenata Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique, Université de Mascara, Mascara, Algeria; Algerian Academy of Sciences and Technologies, Rais Hamidou Villa- El Madania, Algiers, Algeria https://orcid.org/0000-0002-5573-1711

DOI: https://doi.org/10.26565/2312-4334-2026-3-43

Keywords: DFT, FP-LAPW, Intermetallic, Electronic Properties, Mechanical constants

Abstract

This article explores the structural, electronic, mechanical, magnetic, and thermodynamic features of the Pt-Co intermetallic compounds with the help of the FP-LAPW (full-potential linearized augmented plane wave) method in the framework of DFT (density functional theory), as executed through Wien2k code. The negative formation enthalpies and cohesive energies indicate that Pt₃Co (L1₂), PtCo (L1₀) and PtCo₃ (L1₂) are stable in the ferromagnetic (FM) phase. The calculations of the lattice constants and bulk modulus align fit with existing theoretical and experimental values. The resulting electronic band structure establishes the metallic nature and the magnetic character of all three studied compounds. The DOS at Fermi level, electronic specific heat coefficient γ_th, polarization P%, and magnetic moment are determined. The investigation of the elastic and mechanical features illustrates that the selected materials are stable and slightly anisotropic. The Pt₃Co and PtCo₃ materials are inherently ductile and the PtCo is the harder compound. To enhance understanding of these materials, the quasi-harmonic Debye model is applied to scrutinize their thermal features.

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