Metal-insulator transition in VO2: a Peierls-Mott-Hubbard mechanism
Xiangyang Huang, Weidong Yang, Ulrich Eckern
Abstract
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.
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