Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study
The Structural, electronic and optical properties of cubic CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> (x = 0, 0.5, 1, 1.5 and 2) perovskite ceramics have been investigated by the first principle method. The CaCu<sub>3</sub>...
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IEEE
2020-01-01
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| Online Access: | https://ieeexplore.ieee.org/document/8964375/ |
| _version_ | 1818379339249483776 |
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| author | Diyou Jiang Musheng Wu Desheng Liu Sanqiu Liu |
| author_facet | Diyou Jiang Musheng Wu Desheng Liu Sanqiu Liu |
| author_sort | Diyou Jiang |
| collection | DOAJ |
| description | The Structural, electronic and optical properties of cubic CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> (x = 0, 0.5, 1, 1.5 and 2) perovskite ceramics have been investigated by the first principle method. The CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> ceramics still maintains the bcc lattice and the lattice constants increase with the increasing Ag concentration. The formation energies of the CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> ceramics are all negative, which indicates that the crystal structures of all ceramics are thermodynamically stable. Pure CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub> ceramic has semiconductor properties, and the spin up and spin down energy band gaps of cubic CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub> ceramic at the high symmetry point Γ are 1.1891eV and 0.8527eV, respectively. After doping silver, however, the CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> ceramics show metallic properties. The optical properties such as dielectric function, reflectivity, refractive index, photoconductivity, extinction coefficient, absorption coefficient and energy loss function are also discussed. |
| first_indexed | 2024-12-14T02:01:13Z |
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| id | doaj.art-eb0daa5595f94f9daa45fb612d3494c8 |
| institution | Directory Open Access Journal |
| issn | 2169-3536 |
| language | English |
| last_indexed | 2024-12-14T02:01:13Z |
| publishDate | 2020-01-01 |
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| spelling | doaj.art-eb0daa5595f94f9daa45fb612d3494c82022-12-21T23:21:01ZengIEEEIEEE Access2169-35362020-01-018192301923510.1109/ACCESS.2020.29683838964375Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles StudyDiyou Jiang0https://orcid.org/0000-0002-9665-5049Musheng Wu1https://orcid.org/0000-0003-1366-8328Desheng Liu2https://orcid.org/0000-0002-2172-2876Sanqiu Liu3https://orcid.org/0000-0001-8261-1021Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang, ChinaDepartment of Physics, Jiangxi Normal University, Nanchang, ChinaSchool of Energy and Machinery Engineering, Jiangxi University of Science and Technology, Nanchang, ChinaDepartment of Physics, Nanchang University, Nanchang, ChinaThe Structural, electronic and optical properties of cubic CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> (x = 0, 0.5, 1, 1.5 and 2) perovskite ceramics have been investigated by the first principle method. The CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> ceramics still maintains the bcc lattice and the lattice constants increase with the increasing Ag concentration. The formation energies of the CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> ceramics are all negative, which indicates that the crystal structures of all ceramics are thermodynamically stable. Pure CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub> ceramic has semiconductor properties, and the spin up and spin down energy band gaps of cubic CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub> ceramic at the high symmetry point Γ are 1.1891eV and 0.8527eV, respectively. After doping silver, however, the CaCu<sub>3</sub>Ti<sub>4-x</sub>Ag<sub>x</sub>O<sub>12</sub> ceramics show metallic properties. The optical properties such as dielectric function, reflectivity, refractive index, photoconductivity, extinction coefficient, absorption coefficient and energy loss function are also discussed.https://ieeexplore.ieee.org/document/8964375/CaCu₃Ti₄O₁₄ceramicAg dopingstructural propertieselectronic propertiesoptical propertiesfirst-principles |
| spellingShingle | Diyou Jiang Musheng Wu Desheng Liu Sanqiu Liu Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study IEEE Access CaCu₃Ti₄O₁₄ceramic Ag doping structural properties electronic properties optical properties first-principles |
| title | Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study |
| title_full | Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study |
| title_fullStr | Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study |
| title_full_unstemmed | Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study |
| title_short | Structural, Electronic and Optical Properties of Cubic CaCu3Ti<sub>4–x</sub>Ag<sub>x</sub>O<sub>12</sub> Perovskite Ceramics: A First-Principles Study |
| title_sort | structural electronic and optical properties of cubic cacu3ti sub 4 x2013 x sub ag sub x sub o sub 12 sub perovskite ceramics a first principles study |
| topic | CaCu₃Ti₄O₁₄ceramic Ag doping structural properties electronic properties optical properties first-principles |
| url | https://ieeexplore.ieee.org/document/8964375/ |
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