Insulator-Metal Transition in the Rutile-based VO2

Details Insulator-Metal Transition in the Rutile-based VO2 Insulator-Metal Transition in the Rutile-based VO2

2003-05-05

arxiv.org/abs/cond-mat/0305081v2

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 5 figures, replaces cond-mat/0305081

Scientific paper

The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the MIT is understood in a new picture: spectral weight transfer accompanying the increase in the displacement of V ion ($\perp c$) within the strong correlation scenario. Within this new scenario, we find good quantitative agreement with (i) switch of the orbital occupation of (xy,yz+zx,yz-zx), (ii) thermodynamics, and (iii) the one-electron spectral function in the metallic phase of VO2. We also compare our results for the total spectral density with other approaches which use QMC to solve the impurity problem of DMFT.

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