Non-local Coulomb interactions and metal-insulator transition in Ti2O3: a cluster LDA+DMFT approach
A. I. Poteryaev, A. I. Lichtenstein, G. Kotliar
Abstract
We present an ab initio quantum theory of the metal-insulator transition in Ti2O3. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot reproduce a low temperature insulating phase for any reasonable values of the Coulomb interaction. We show that the non-local Coulomb interactions and the strong chemical bonding within Ti-Ti pair is the origin of the small gap insulating ground state of Ti2O3.
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