Electronic Structure at Oxide Interfaces
Final rept. 17 Jun 2009-31 Jul 2013
COLUMBIA UNIV NEW YORK
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The broad goal of the project is the identification of the factors controlling the nontrivial many-body physics in artificially nanostructured materials based on transition metal oxides, thereby enabling the design of materials with desired correlated electron properties. The means of achieving this goal is the implementation and development of the hybrid methodology of density functional theory and dynamical mean-field theory DFTDMFT. We achieved a vastly improved understanding of the physics of the correlation-driven metal-insulator transition in real materials based on the identification of the d-valence as a critical parameter controlling the transition, and identifying that this finding is insensitive to the choice of orbital provided it is well localized. Secondly, we discovered a new mechanism for correlation-driven metal-insulator transitions the site-selective Mott transition and demonstrated that this mechanism accounts for the main features of the previously mysterious metal-insulator phase diagram of the rare-earth nickelates. Thirdly, we demonstrated the ability to design new Mott insulators via heterostructuring. Finally, we developed a fully charge self-consistent implementation of DFTDMFT, which allows us to compute total energies. This major technical development allowed us to compute the pressure vs. rare earth phase diagram in the nickelates.
- Inorganic Chemistry
- Physical Chemistry