Orbital switching and the first-order insulator-metal transition in paramagnetic V2O3 -: art. no. 156402

The first-order metal-insulator transition (MIT) in paramagnetic V2O3 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: a 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.