Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2000-11-30
Phys. Rev. Lett. 86, 5345 (2001).
Physics
Condensed Matter
Strongly Correlated Electrons
4 pages, 4 figures
Scientific paper
10.1103/PhysRevLett.86.5345
The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically exact quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic V_2O_3 and insulating (V_{0.962}Cr_{0.038})_2O_3 we find a Mott-Hubbard metal-insulator-like transition at a Coulomb interaction U\approx 5eV. The calculated spectrum is in very good agreement with experiment. Furthermore, the occupation of the (a_{1g},e_{g1}^{\pi},e_{g2}^{\pi}) orbitals and the spin state S=1 determined by us agree with recent polarization dependent X-ray-absorption experiments.
Anisimov Vladimir I.
Eyert Volker
Held Karsten
Keller Gerhard
Vollhardt Dieter
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