Publication Date
3-5-2019
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Physics and Astronomy, Ames Laboratory
OSTI ID+
1502866
Report Number
IS-J 9912
DOI
10.1038/s41524-019-0169-0
Journal Title
npj Computational Materials
Volume Number
5
Issue Number
1
First Page
30
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.
DOE Contract Number(s)
AC02-07CH11358; AC36-08GO28308
Language
en
Department of Energy Subject Categories
36 MATERIALS SCIENCE
Publisher
Iowa State University Digital Repository, Ames IA (United States)
