2003/11/13 by A. I. Poteryaev, A. I. Lichtenstein, Gabriel Kotliar +1 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Electronic and Structural Properties of Oxides #Magnetic and transport properties of perovskites and related materials #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.93.086401
arxiv created 2003/11/13 · openalex publication_date 2004/08/16 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01
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 nonlocal Coulomb interactions and the strong chemical bonding within the Ti-Ti pair is the origin of the small gap insulating ground state of Ti2O3.