1 Ocak 2024 Dergi makalesi Açık Erişim

Souifi, Karim; Raddaoui, Ghada; Nasri, M.; Khelif, J.; Berdimurodov, Elyor; Demir, Muslum; Khirouni, Kamel; Aliev, Nizomiddin

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        "affiliation": "Univ Gabes, Higher Inst Appl Sci & Technol Gabes ISSATG, Res Unit Adv Mat Appl Mech Innovat Proc & Environm, Gabes 6072, Tunisia", 
        "name": "Souifi, Karim"
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      {
        "affiliation": "Univ Gabes, Higher Inst Appl Sci & Technol Gabes ISSATG, Res Unit Adv Mat Appl Mech Innovat Proc & Environm, Gabes 6072, Tunisia", 
        "name": "Raddaoui, Ghada"
      }, 
      {
        "affiliation": "Univ Kairouan, Fac Sci & Technol Sidi Bouzid, Univ Campus Agr City, Sidi Bouzid 9100, Tunisia", 
        "name": "Nasri, M."
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      {
        "name": "Khelif, J."
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      {
        "name": "Berdimurodov, Elyor"
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      {
        "name": "Demir, Muslum"
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      {
        "affiliation": "Univ Gabes, Fac Sci Gabes Cite Erriadh, Lab Phys Materiaux & Nanomateriaux Appliquee Envir, Gabes 6079, Tunisia", 
        "name": "Khirouni, Kamel"
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      {
        "affiliation": "Tashkent State Univ Econ, Tashkent 100066, Uzbekistan", 
        "name": "Aliev, Nizomiddin"
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    "description": "<p>In this study, the electronic, structural, and optical properties of semi-doped perovskite Nd0.5Ba0.5CoO3 (NBCO) were investigate using the CASTEP software, which relies on density functional theory (DFT) along with the correlation function of generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof (PBE). The mesh parameters of the (super) cell indicate that NBCO adopts an orthorhombic structure in the Pmmm space group, featuring a Coulomb Energy (EC) of approximately-244 eV. DFT and total density of states (DOS) analyses reveal that the as-prepared perovskite manifests metallic characteristics, and a notable covalent interaction is observed between the O-p and Co-d spin states, indicating strong hybridization between these orbitals. Remarkably, NBCO demonstrates 100 % spin polarization (P) at the Fermi level, with a calculated total magnetic moment of approximately 3.44 mu B. Moreover, low dielectric loss (tg delta) values suggest facile electron movement, and impedance spectroscopy illustrates a dielectric relaxation phenomenon. DFT calculations predict an ortho-rhombic crystal structure with higher electron density at cobalt atom positions. Band structure and DOS analyses affirm metallic behavior owing to the robust hybridization between oxygen-p and cobalt-d orbitals. Optical property assessments reveal potential applications in spintronics and optoelectronics, with notable absorption in the ultraviolet-visible range. The conductivity spectra from impedance spectroscopy contribute to understanding temperature-dependent charge transport mechanisms. Dielectric constants decrease with increasing frequency and temperature, while dielectric losses remain low, indicating efficient electron movement. The material ad-heres to a metallic conduction mechanism as described by Drude's law, and the material's 100 % spin polari-zation at the Fermi level and a total magnetic moment of 3.44 mu B are significant findings. Negative dielectric constants observed at specific frequencies suggest potential applications in metamaterials. Overall, the deter-mined properties position NBCO cobaltite as a promising candidate for high-frequency devices, spintronic components, and sensors.</p>", 
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      "pages": "13", 
      "title": "PHYSICA B-CONDENSED MATTER", 
      "volume": "674"
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    "publication_date": "2024-01-01", 
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    "title": "Insights into structural, electronic, optical properties, and impedance spectroscopy of semi-doped perovskite Nd0.5Ba0.5CoO3: A theoretical and experimental study"
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