Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase
Abstract
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated paramagnetic metallic and Mott insulating phase of V_2O_3. The self-consistent DMFT equations are solved by quantum Monte Carlo simulations. Room temperature calculations provide direct comparison with experiment. They show a significant increase of the quasiparticle height in comparison with the results at 1160 K. We also obtain new insights into the nature of the Mott-Hubbard transition in V_2O_3. Namely, it is found to be strikingly different from that in the one-band Hubbard model due to the orbital degrees of freedom. Furthermore we resolve the puzzle of the unexpectedly small Mott gap in Cr-doped V_2O_3.
Cite
@article{arxiv.cond-mat/0402133,
title = {Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase},
author = {G. Keller and K. Held and V. Eyert and D. Vollhardt and V. I. Anisimov},
journal= {arXiv preprint arXiv:cond-mat/0402133},
year = {2009}
}
Comments
14 pages, 22 figures