Connection between Mott physics and crystal structure in a series of transition metal binary compounds

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  • Nicola Lanatà
  • Tsung Han Lee, National High Magnetic Field Laboratory, Rutgers, the State University of New Jersey
  • ,
  • Yong Xin Yao, Iowa State University
  • ,
  • Vladan Stevanović, National Renewable Energy Laboratory
  • ,
  • Vladimir Dobrosavljević, National High Magnetic Field Laboratory

The choice that a solid system “makes” when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. Here we analyze six prototypical binary transition metal compounds and shed light on the connection between Mott physics and the behavior of the energy as a function of the spatial arrangement of the atoms in these systems. Remarkably, we find that the main qualitative features of this complex behavior in the Mott phase of these systems can be traced back to the fact that the strong d-electron correlations influence substantially the charge transfer mechanism, which, in turn, controls the electrostatic interactions. This result advances our understanding of the influence of strong correlations on the crystal structure, opens a new avenue for extending structure prediction methodologies to strongly correlated materials, and paves the way for predicting and studying metastability and polymorphism in these systems.

Original languageEnglish
Article number30
Journalnpj Computational Materials
Number of pages6
Publication statusPublished - 2019

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