Enhanced crystal-field splitting and orbital-selective coherence induced by strong correlations in V2 O3

Alexander I. Poteryaev, Jan M. Tomczak, Silke Biermann, Antoine Georges, Alexander I. Lichtenstein, Alexey N. Rubtsov, Tanusri Saha-Dasgupta, Ole K. Andersen

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124 Citations (Scopus)

Abstract

We present a study of the paramagnetic metallic and insulating phases of vanadium sesquioxide by means of the Nth order muffin-tin orbital implementation of density functional theory combined with dynamical mean-field theory. The transition is shown to be driven by a correlation-induced enhancement of the crystal-field splitting within the t2g manifold, which results in a suppression of the hybridization between the a1g and egπ bands. We discuss the changes in the effective quasiparticle band structure caused by the correlations and the corresponding self-energies. At temperatures of about 400 K, we find the a1g orbital displays coherent quasiparticle behavior, while a large imaginary part of the self-energy and broad features in the spectral function indicate that the egπ orbitals are still far above their coherence temperature. The local spectral functions are in excellent agreement with recent bulk sensitive photoemission data. Finally, we also make a prediction for angle-resolved photoemission experiments by calculating momentum-resolved spectral functions.

Original languageEnglish
Article number085127
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number8
DOIs
Publication statusPublished - 28 Aug 2007
Externally publishedYes

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