Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2004-02-04
Physical Review B 70, 205116 (2004)
Physics
Condensed Matter
Strongly Correlated Electrons
14 pages, 22 figures
Scientific paper
10.1103/PhysRevB.70.205116
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.
Anisimov Vladimir I.
Eyert Volker
Held Karsten
Keller Gerhard
Vollhardt Dieter
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