Orbital Switching and the First-Order Insulator-Metal Transition in Paramagnetic V_2O_3

Abstract

The 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 $U=6.0eV$, 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.

arXiv comment4 pages, 4 figures, submitted to PRL

References in corpus (4)

• Optical Conductivity in Mott-Hubbard Systems
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Orbital occupation, local spin and exchange interactions in V2O3
• Electronic Structure and Phase Transition in V2O3: Importance of 3d Spin-Orbit Interaction and Lattice Distortion

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