Connection Between Mott Physics and Crystal Structure in a Series of Transition Metal Binary Compounds: Article No. 30

Vladan Stevanovic, Nicola Lanata, Tsung-Han Lee, Yong-Xin Yao, Vladimir Dobrosavljevic

Research output: Contribution to journalArticlepeer-review

17 Scopus Citations

Abstract

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 languageAmerican English
Number of pages6
Journal n p j Computational Materials
Volume5
DOIs
StatePublished - 2019

NREL Publication Number

  • NREL/JA-5K00-73546

Keywords

  • computational methods
  • electronic properties
  • electronic structure

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