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- W1586513559 abstract "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 approximately 5 eV. 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." @default.
- W1586513559 created "2016-06-24" @default.
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- W1586513559 date "2001-06-04" @default.
- W1586513559 modified "2023-09-30" @default.
- W1586513559 title "Mott-Hubbard Metal-Insulator Transition in Paramagnetic<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: An<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>L</mml:mi><mml:mi>D</mml:mi><mml:…" @default.
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- W1586513559 doi "https://doi.org/10.1103/physrevlett.86.5345" @default.
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