Enhanced crystal-field splitting and orbital-selective coherence induced by strong correlations in V2O3

Poteryaev, Alexander I. ; Tomczak, Jan M. ; Biermann, Silke ; Georges, Antoine ; Lichtenstein, Alexander I. ; Rubtsov, Alexey N. ; Saha-Dasgupta, Tanusri ; Andersen, Ole K. (2007) Enhanced crystal-field splitting and orbital-selective coherence induced by strong correlations in V2O3 Physical Review B: Condensed Matter and Materials Physics, 76 (8). 085127_1-085127_17. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v76/i8/e085127

Related URL: http://dx.doi.org/10.1103/PhysRevB.76.085127

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.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:65095
Deposited On:15 Oct 2011 11:57
Last Modified:15 Oct 2011 11:57

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