Density of States Calculation of CeO$_2$ Based on VASP

TL;DR

This paper uses VASP-based DFT calculations to analyze the electronic structure and density of states of CeO$_2$, revealing key insights into its bandgap and orbital contributions relevant for its applications.

Contribution

It provides a detailed computational analysis of CeO$_2$'s electronic structure, including bandgap and orbital contributions, using DFT with structural and electronic calculations.

Findings

CeO$_2$ has a bandgap of approximately 2.403 eV.

Valence band mainly from O 2p orbitals.

Conduction band mainly from Ce 4f orbitals.

Abstract

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.