Orbital-selective insulator-metal transition in V₂O₃ under external pressure

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M. S. Laad
Department of Physics, Loughborough University, Loughborough LE11 3TU, United Kingdom

L. Craco and E. Müller-Hartmann
Institut für Theoretische Physik, Universität zu Köln, 77 Zülpicher Straße, 50937 Köln, Germany

Received 12 May 2005; revised 9 November 2005; published 12 January 2006

Wepresent a detailed account of the physics of vanadium sesquioxide(V₂O₃), a benchmark system for studying correlation-induced metal-insulator transition(s). Basedon a detailed perusal of a wide range of experimentaldata, we stress the importance of multiorbital Coulomb interactions inconcert with first-principles local-density approximation (LDA) band structure for aconsistent understanding of the insulator-metal (IM) transition under pressure. UsingLDA+DMFT (dynamical mean-field theory), we show how the IM transitionis of the orbital selective type, driven by large changesin dynamical spectral weight in response to small changes intrigonal field splitting under pressure. Very good quantitative agreement with(i) the switch of orbital occupation and (ii) S=1 ateach V³⁺ site across the IM transition, and (iii) carriereffective mass in the paramagnetic phase, is obtained. Finally, usingthe LDA+DMFT solution, we have estimated screening-induced renormalization of thelocal, multiorbital Coulomb interactions. Computation of the one-particle spectral functionusing these screened values is shown to be in excellentquantitative agreement with very recent experimental (photoemission and x-ray-absorption spectroscopy)results. These findings provide strong support for an orbital-selective Motttransition in paramagnetic V₂O₃.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.045109
DOI:	10.1103/PhysRevB.73.045109
PACS:	71.28.+d; 71.30.+h; 72.10.-d 71.28.+d Narrow-band systems; intermediate-valence solids 71.30.+h Metal–insulator transitions and other electronic transitions 72.10.-d Theory of electronic transport; scattering mechanisms YEAR: 2006
KEYWORDS:	metal-insulator transition, vanadium compounds, ab initio calculations, density functional theory, band structure, effective mass, paramagnetic materials, renormalisation, photoelectron spectra, X-ray absorption spectra

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