Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites
Double perovskite materials have emerged as key players in the realm of advanced materials due to their unique structural and functional properties. This research mainly focuses on the synthesis and comprehensive characterization of Ba<sub>2</sub>CoWO<sub>6</sub> double perov...
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2024-12-01
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| author | Ramesh Kumar Raji Tholkappiyan Ramachandran Muthu Dhilip Vivekanandan Aravindan Joseph Stella Punitha Fathalla Hamed |
| author_facet | Ramesh Kumar Raji Tholkappiyan Ramachandran Muthu Dhilip Vivekanandan Aravindan Joseph Stella Punitha Fathalla Hamed |
| author_sort | Ramesh Kumar Raji |
| collection | DOAJ |
| description | Double perovskite materials have emerged as key players in the realm of advanced materials due to their unique structural and functional properties. This research mainly focuses on the synthesis and comprehensive characterization of Ba<sub>2</sub>CoWO<sub>6</sub> double perovskite nanopowders utilizing a high-temperature conventional solid-state reaction technique. The successful formation of Ba<sub>2</sub>CoWO<sub>6</sub> powders was confirmed through detailed analysis employing advanced characterization techniques. Rietveld refinement of X-ray diffraction (XRD) and Raman data established that Ba<sub>2</sub>CoWO<sub>6</sub> crystallizes in a cubic crystal structure with the space group Fm-3m, indicative of a highly ordered perovskite lattice. The typical crystallite size, approximately 65 nm, highlights the nanocrystalline nature of the material. Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) discovered a distinctive morphology characterized by spherical shaped particles, suggesting a complex particle formation process influenced by synthesis conditions. To probe the electronic structure, X-ray Photoelectron Spectroscopy (XPS) identified cobalt and tungsten valence states, critical for understanding dielectric properties associated with localized charge carriers. The semiconducting character of the synthesized Ba<sub>2</sub>CoWO<sub>6</sub> nanocrystalline material was confirmed through UV-Visible analysis, which revealed an energy bandgap value of 3.3 eV, which aligns well with the theoretical predictions, indicating the accuracy and reliability of the experimental results. The photoluminescence spectrum exhibited two distinct emissions in the blue-green region. These emissions were attributed to the transitions <sup>3</sup>P<sub>0</sub>→<sup>3</sup>H<sub>4</sub>, <sup>3</sup>P<sub>0</sub>→<sup>3</sup>H<sub>5</sub>, and <sup>3</sup>P<sub>0</sub>→<sup>3</sup>H<sub>6</sub>, primarily resulting from the contributions of Ba<sup>2+</sup> ions. The dielectric characteristics of the compound were analyzed across a different range of frequencies, spanning from 1 kHz to 1 MHz. Magnetic characterization using Vibrating Sample Magnetometry (VSM) revealed antiferromagnetic behavior of Ba<sub>2</sub>CoWO<sub>6</sub> ceramics at room temperature, attributed to super-exchange interactions between Co<sup>3+</sup> and W<sup>5+</sup> ions mediated by oxygen ions in the perovskite lattice. Additionally, first-principles calculations based on the Generalized Gradient Approximation (GGA+U) with a modified Becke–Johnson (mBJ) potential were employed to gain a deeper understanding of the structural and electronic properties of the materials. This approach involved systematically varying the Hubbard U parameter to optimize the description of electron correlation effects. These results deliver an extensive understanding of the structural, optical, morphological, electronic, and magnetic properties of Ba<sub>2</sub>CoWO<sub>6</sub> ceramics, underscoring their potential for electronic and magnetic device applications. |
| format | Article |
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| institution | Kabale University |
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| language | English |
| publishDate | 2024-12-01 |
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| series | Ceramics |
| spelling | doaj-art-c8660e641760460b9ceaa8d0eca2199a2024-12-27T14:16:50ZengMDPI AGCeramics2571-61312024-12-01742006202310.3390/ceramics7040125Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double PerovskitesRamesh Kumar Raji0Tholkappiyan Ramachandran1Muthu Dhilip2Vivekanandan Aravindan3Joseph Stella Punitha4Fathalla Hamed5Department of Physics, College of Science, United Arab Emirates University, Al-Ain P.O. Box. 15551, United Arab EmiratesDepartment of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Science, Chennai 602 105, Tamilnadu, IndiaMicrowave Tube Research and Development Centre, Defence Research and Development Organisation, Ministry of Defence, Jalahalli, Bengaluru 500 013, Karnataka, IndiaDepartment of Physics, Thiagarajar College of Engineering, Madurai 625 015, Tamilnadu, IndiaDepartment of Physics, Ramapuram Campus, SRM Institute of Science and Technology, Chennai 600 089, Tamilnadu, IndiaDepartment of Physics, College of Science, United Arab Emirates University, Al-Ain P.O. Box. 15551, United Arab EmiratesDouble perovskite materials have emerged as key players in the realm of advanced materials due to their unique structural and functional properties. This research mainly focuses on the synthesis and comprehensive characterization of Ba<sub>2</sub>CoWO<sub>6</sub> double perovskite nanopowders utilizing a high-temperature conventional solid-state reaction technique. The successful formation of Ba<sub>2</sub>CoWO<sub>6</sub> powders was confirmed through detailed analysis employing advanced characterization techniques. Rietveld refinement of X-ray diffraction (XRD) and Raman data established that Ba<sub>2</sub>CoWO<sub>6</sub> crystallizes in a cubic crystal structure with the space group Fm-3m, indicative of a highly ordered perovskite lattice. The typical crystallite size, approximately 65 nm, highlights the nanocrystalline nature of the material. Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) discovered a distinctive morphology characterized by spherical shaped particles, suggesting a complex particle formation process influenced by synthesis conditions. To probe the electronic structure, X-ray Photoelectron Spectroscopy (XPS) identified cobalt and tungsten valence states, critical for understanding dielectric properties associated with localized charge carriers. The semiconducting character of the synthesized Ba<sub>2</sub>CoWO<sub>6</sub> nanocrystalline material was confirmed through UV-Visible analysis, which revealed an energy bandgap value of 3.3 eV, which aligns well with the theoretical predictions, indicating the accuracy and reliability of the experimental results. The photoluminescence spectrum exhibited two distinct emissions in the blue-green region. These emissions were attributed to the transitions <sup>3</sup>P<sub>0</sub>→<sup>3</sup>H<sub>4</sub>, <sup>3</sup>P<sub>0</sub>→<sup>3</sup>H<sub>5</sub>, and <sup>3</sup>P<sub>0</sub>→<sup>3</sup>H<sub>6</sub>, primarily resulting from the contributions of Ba<sup>2+</sup> ions. The dielectric characteristics of the compound were analyzed across a different range of frequencies, spanning from 1 kHz to 1 MHz. Magnetic characterization using Vibrating Sample Magnetometry (VSM) revealed antiferromagnetic behavior of Ba<sub>2</sub>CoWO<sub>6</sub> ceramics at room temperature, attributed to super-exchange interactions between Co<sup>3+</sup> and W<sup>5+</sup> ions mediated by oxygen ions in the perovskite lattice. Additionally, first-principles calculations based on the Generalized Gradient Approximation (GGA+U) with a modified Becke–Johnson (mBJ) potential were employed to gain a deeper understanding of the structural and electronic properties of the materials. This approach involved systematically varying the Hubbard U parameter to optimize the description of electron correlation effects. These results deliver an extensive understanding of the structural, optical, morphological, electronic, and magnetic properties of Ba<sub>2</sub>CoWO<sub>6</sub> ceramics, underscoring their potential for electronic and magnetic device applications.https://www.mdpi.com/2571-6131/7/4/125Ba<sub>2</sub>CoWO<sub>6</sub> double perovskitesRietveld refinementComputational studyX-ray Photoelectron Spectroscopy (XPS)electrical and magnetic properties |
| spellingShingle | Ramesh Kumar Raji Tholkappiyan Ramachandran Muthu Dhilip Vivekanandan Aravindan Joseph Stella Punitha Fathalla Hamed Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites Ceramics Ba<sub>2</sub>CoWO<sub>6</sub> double perovskites Rietveld refinement Computational study X-ray Photoelectron Spectroscopy (XPS) electrical and magnetic properties |
| title | Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites |
| title_full | Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites |
| title_fullStr | Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites |
| title_full_unstemmed | Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites |
| title_short | Integrating Experimental and Computational Insights: A Dual Approach to Ba<sub>2</sub>CoWO<sub>6</sub> Double Perovskites |
| title_sort | integrating experimental and computational insights a dual approach to ba sub 2 sub cowo sub 6 sub double perovskites |
| topic | Ba<sub>2</sub>CoWO<sub>6</sub> double perovskites Rietveld refinement Computational study X-ray Photoelectron Spectroscopy (XPS) electrical and magnetic properties |
| url | https://www.mdpi.com/2571-6131/7/4/125 |
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