Phys. Rev. Lett. 86, 5345–5348 (2001)Mott-Hubbard Metal-Insulator Transition in Paramagnetic V2O3: An LDA+DMFT(QMC) StudyReceived 1 December 2000; published in the issue dated 4 June 2001 The electronic properties of paramagnetic V2O3 are investigated by the computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic V2O3 and insulating (V0.962Cr0.038)2O3 we find a Mott-Hubbard transition at a Coulomb interaction U≈5eV. The calculated spectrum is in very good agreement with experiment. Furthermore, the orbital occupation and the spin state S = 1 determined by us agree with recent polarization dependent x-ray-absorption experiments. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.5345
DOI:
10.1103/PhysRevLett.86.5345
PACS:
71.27.+a, 74.25.Jb, 79.60.-i
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.