Density of States Calculation of CeO2 Based on VASP
Abstract
In this study, the Density of States (DOS) of CeO2 was analyzed in detail using the Density Functional Theory (DFT) method based on VASP software. As an important functional material, CeO2 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 CeO2. The lattice parameter optimization results from the structural calculations indicated a stable crystal structure for CeO2. 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 CeO2, 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 CeO2 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 CeO2-based materials.
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