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28 March 2024
 
  » arxiv » cond-mat/0211210

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Orbital Switching and the First-Order Insulator-Metal Transition in Paramagnetic V_2O_3
M. S. Laad ; L. Craco ; E. Müller-Hartmann ;
Date 11 Nov 2002
Subject Strongly Correlated Electrons | cond-mat.str-el
AbstractThe first-order metal-insulator transition (MIT) in paramagnetic $V_{2}O_{3}$ is studied within the ab-initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb $U=6.0 eV$, we show how the abrupt pressure driven MIT is understood in a new picture: pressure-induced decrease of the trigonal distortion within the strong correlation scenario (which is not obtained within LDA). We find good quantitative agreement with $(i)$ switch of the orbital occupation of $(a_{1g},e_{g1}^{pi}, e_{g2}^{pi})$ and the spin state S=1 across the MIT, $(ii)$ thermodynamics and $dc$ resistivity, and $(iii)$ the one-electron spectral function, within this new scenario.
Source arXiv, cond-mat/0211210
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