1 Ocak 2024 Dergi makalesi Açık Erişim

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

Dublin Core

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Souifi, Karim</dc:creator>
  <dc:creator>Raddaoui, Ghada</dc:creator>
  <dc:creator>Nasri, M.</dc:creator>
  <dc:creator>Khelif, J.</dc:creator>
  <dc:creator>Berdimurodov, Elyor</dc:creator>
  <dc:creator>Demir, Muslum</dc:creator>
  <dc:creator>Khirouni, Kamel</dc:creator>
  <dc:creator>Aliev, Nizomiddin</dc:creator>
  <dc:date>2024-01-01</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/265542</dc:identifier>
  <dc:identifier>oai:aperta.ulakbim.gov.tr:265542</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights>
  <dc:source>PHYSICA B-CONDENSED MATTER 674 13</dc:source>
  <dc:title>Insights into structural, electronic, optical properties, and impedance spectroscopy of semi-doped perovskite Nd0.5Ba0.5CoO3: A theoretical and experimental study</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
</oai_dc:dc>