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| Natura: | Preprint |
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2025
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| Accesso online: | https://arxiv.org/abs/2501.10724 |
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| _version_ | 1866910821642141696 |
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| author | Hou, Ruyi |
| author_facet | Hou, Ruyi |
| contents | In this study, the Density of States (DOS) of CeO$_2$ was analyzed in detail using the Density Functional Theory (DFT) method based on VASP software. As an important functional material, CeO$_2$ finds wide applications in catalysis, optics, and electronic devices. Through structural optimization, self-consistent electronic calculations, and non-self-consistent calculations, we thoroughly investigated the crystal structure and electronic energy level distribution of CeO$_2$. The lattice parameter optimization results from the structural calculations indicated a stable crystal structure for CeO$_2$. Self-consistent electronic calculations revealed a bandgap of approximately 2.403 eV, with the valence band maximum primarily contributed by O 2p orbitals and the conduction band minimum mainly originating from Ce 4f orbitals. Non-self-consistent calculations further demonstrated the total DOS and partial DOS of CeO$_2$, confirming the significant roles of Ce 4f and O 2p states in its electronic conduction and optical properties. These results not only provide theoretical support for the applications of CeO$_2$ in catalysis and electronic materials but also deepen our understanding of its fundamental electronic structural characteristics, offering guidance for the design and development of novel CeO$_2$-based materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_10724 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Density of States Calculation of CeO$_2$ Based on VASP Hou, Ruyi Materials Science Computational Physics In this study, the Density of States (DOS) of CeO$_2$ was analyzed in detail using the Density Functional Theory (DFT) method based on VASP software. As an important functional material, CeO$_2$ finds wide applications in catalysis, optics, and electronic devices. Through structural optimization, self-consistent electronic calculations, and non-self-consistent calculations, we thoroughly investigated the crystal structure and electronic energy level distribution of CeO$_2$. The lattice parameter optimization results from the structural calculations indicated a stable crystal structure for CeO$_2$. Self-consistent electronic calculations revealed a bandgap of approximately 2.403 eV, with the valence band maximum primarily contributed by O 2p orbitals and the conduction band minimum mainly originating from Ce 4f orbitals. Non-self-consistent calculations further demonstrated the total DOS and partial DOS of CeO$_2$, confirming the significant roles of Ce 4f and O 2p states in its electronic conduction and optical properties. These results not only provide theoretical support for the applications of CeO$_2$ in catalysis and electronic materials but also deepen our understanding of its fundamental electronic structural characteristics, offering guidance for the design and development of novel CeO$_2$-based materials. |
| title | Density of States Calculation of CeO$_2$ Based on VASP |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2501.10724 |