Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
Preprint
- 30 November 2000
Abstract
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.Keywords
All Related Versions
- Version 1, 2000-11-30, ArXiv
- Published version: Physical Review Letters, 86 (23), 5345.
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