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Title: Metal-insulator transition and lattice instability of paramagnetic V2O3
Authors: Leonov, I.
Anisimov, V. I.
Vollhardt, D.
Issue Date: 2015
Publisher: American Physical Society
Citation: Leonov I. Metal-insulator transition and lattice instability of paramagnetic V2O3 / I. Leonov, V. I. Anisimov, D. Vollhardt. — DOI 10.1103/PhysRevB.91.195115 // Physical Review B - Condensed Matter and Materials Physics. — 2015. — Vol. 91. — Iss. 19. — 195115.
Abstract: We determine the electronic structure and phase stability of paramagnetic V2O3 at the Mott-Hubbard metal-insulator transition (MIT) by employing a combination of an ab initio method for calculating band structures with dynamical mean-field theory. The structural transformation associated with the MIT occurs upon a slight expansion of the lattice volume by ∼1.5%, in agreement with experiment. Our results show that the structural transition precedes the MIT, implying a complex interplay between electronic and lattice degrees of freedom. The MIT is found to be driven by a strong correlation-induced, orbital-selective renormalization of the V t2g bands. The effective electron mass of the egπ orbitals diverges at the MIT. Our results show that full charge self-consistency is crucial for a correct description of the physical properties of V2O3. © 2015 American Physical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84929576058
PURE ID: 342380
ISSN: 10980121
DOI: 10.1103/PhysRevB.91.195115
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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