We determine the electronic structure and phase stability of paramagnetic V2O3 at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical mean-field theory. The structural transformation associated with the metal-insulator transition is found to occur upon a slight expansion of the lattice volume by ∼1.5 %, in agreement with experiment. Our results show that the structural change precedes the metal-insulator transition, implying a complex interplay between electronic and lattice degrees of freedom at the transition. Electronic correlations and full charge self-consistency are found to be crucial for a correct description of the properties of V2O3.
@article{arxiv.1410.5399,
title = {Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3},
author = {I. Leonov and V. I. Anisimov and D. Vollhardt},
journal= {arXiv preprint arXiv:1410.5399},
year = {2015}
}