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)

Share

COinS