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Metal-insulator transition and lattice instability of paramagnetic V2O3.
- Source :
-
Physical Review B: Condensed Matter & Materials Physics . May2015, Vol. 91 Issue 19, p195115-1-195115-5. 5p. - Publication Year :
- 2015
-
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 eπg 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10980121
- Volume :
- 91
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- Physical Review B: Condensed Matter & Materials Physics
- Publication Type :
- Academic Journal
- Accession number :
- 108520867
- Full Text :
- https://doi.org/10.1103/PhysRevB.91.195115