1998/08/13 by Xiangyang Huang, Xianrong Huang, Huang, Xiangyang +4
Chemical Engineering · Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #Transition Metal Oxide Nanomaterials #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/9808137
11 pages, 6 figures
arxiv created 1998/08/13 · openalex publication_date 1998/08/13 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The electronic structure of VO2 is studied in the frameworks of local density approximation (LDA) and LDA+U to give a quantitative description of the metal-insulator (MI) transition in this system. It is found that, both structural distortion and the local Coulomb interaction, play important roles in the transition. An optical gap, comparable to the experimental value has been obtained in the monoclinic structure by using the LDA+U method. Based on our results, we believe that both, the Peierls and the Mott-Hubbard mechanism, are essential for a description of the MI transition in this system.