Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide
In this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO<sub>2</sub>) were investigated using the Density Functional Theory (DFT) approach. Lattice parameter optimization revealed that the lattice constant is 5.107 Å, the Zr–O bond length is 2.2...
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| Format: | Article |
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MDPI AG
2025-04-01
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| Series: | Ceramics |
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| Online Access: | https://www.mdpi.com/2571-6131/8/2/41 |
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| author | Zhussupbek M. Salikhodzha Guldari B. Bairbayeva Raigul N. Kassymkhanova Marina Konuhova Keleshek B. Zhangylyssov Elena Popova Anatoli I. Popov |
| author_facet | Zhussupbek M. Salikhodzha Guldari B. Bairbayeva Raigul N. Kassymkhanova Marina Konuhova Keleshek B. Zhangylyssov Elena Popova Anatoli I. Popov |
| author_sort | Zhussupbek M. Salikhodzha |
| collection | DOAJ |
| description | In this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO<sub>2</sub>) were investigated using the Density Functional Theory (DFT) approach. Lattice parameter optimization revealed that the lattice constant is 5.107 Å, the Zr–O bond length is 2.21 Å, and the unit cell density is 6.075 g/cm<sup>3</sup> for the B3LYP functional. The bandgap width was determined to be 5.1722 eV. The investigation of the elastic properties of the cubic ZrO<sub>2</sub> crystal determined the Young’s modulus, bulk modulus, Poisson’s ratio, and hardness, which were found to be 315.91 GPa, 241 GPa, 0.282, and 13 (Hv), respectively, under zero external pressure. These results confirm the mechanical stability of ZrO<sub>2</sub>. |
| format | Article |
| id | doaj-art-4ad54ebbbe0d4dcb9f6ae6c2aaec21fb |
| institution | Kabale University |
| issn | 2571-6131 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Ceramics |
| spelling | doaj-art-4ad54ebbbe0d4dcb9f6ae6c2aaec21fb2025-08-20T03:26:21ZengMDPI AGCeramics2571-61312025-04-01824110.3390/ceramics8020041Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium DioxideZhussupbek M. Salikhodzha0Guldari B. Bairbayeva1Raigul N. Kassymkhanova2Marina Konuhova3Keleshek B. Zhangylyssov4Elena Popova5Anatoli I. Popov6Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, KazakhstanInstitute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, KazakhstanInstitute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, KazakhstanInstitute of Solid-State Physics, University of Latvia, LV-1063 Riga, LatviaInstitute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, KazakhstanDepartment of Physics, University of Maryland, College Park, MD 20742-4111, USAInstitute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, KazakhstanIn this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO<sub>2</sub>) were investigated using the Density Functional Theory (DFT) approach. Lattice parameter optimization revealed that the lattice constant is 5.107 Å, the Zr–O bond length is 2.21 Å, and the unit cell density is 6.075 g/cm<sup>3</sup> for the B3LYP functional. The bandgap width was determined to be 5.1722 eV. The investigation of the elastic properties of the cubic ZrO<sub>2</sub> crystal determined the Young’s modulus, bulk modulus, Poisson’s ratio, and hardness, which were found to be 315.91 GPa, 241 GPa, 0.282, and 13 (Hv), respectively, under zero external pressure. These results confirm the mechanical stability of ZrO<sub>2</sub>.https://www.mdpi.com/2571-6131/8/2/41first-principles calculationDFTstructural and electronic propertieselastic propertiescubic zirconia |
| spellingShingle | Zhussupbek M. Salikhodzha Guldari B. Bairbayeva Raigul N. Kassymkhanova Marina Konuhova Keleshek B. Zhangylyssov Elena Popova Anatoli I. Popov Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide Ceramics first-principles calculation DFT structural and electronic properties elastic properties cubic zirconia |
| title | Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide |
| title_full | Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide |
| title_fullStr | Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide |
| title_full_unstemmed | Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide |
| title_short | Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide |
| title_sort | density functional theory study of pressure dependent structural and electronic properties of cubic zirconium dioxide |
| topic | first-principles calculation DFT structural and electronic properties elastic properties cubic zirconia |
| url | https://www.mdpi.com/2571-6131/8/2/41 |
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