Correlated materials design: prospects and challenges

TL;DR

This paper reviews the integration of high-throughput DFT methods with advanced first-principles theories to design correlated materials, emphasizing the importance of correlation effects in all design steps and illustrating workflows with practical examples.

Contribution

It introduces a comprehensive workflow for correlated materials design, combining static and dynamic correlation effects, and discusses error estimation and post-processing strategies.

Findings

Correlation effects are crucial at all stages of material design.

A workflow integrating theory and experiment aids in discovering new materials.

Error analysis improves formation energy predictions.

Abstract

The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the field of correlated materials, distinguishing two broad classes of correlation effects, static and dynamics, and describe methodologies to take them into account. We introduce a material design workflow, and illustrate it via examples in several materials classes, including superconductors, charge ordering materials and systems near an electronically driven metal to insulator transition, highlighting the interplay between theory and experiment with a view towards finding new materials. We review the statistical formulation of the errors of currently available methods to estimate formation energies. Correlation effects have to be considered in all the material design steps. These include bridging between structure and property, obtaining the correct structure and predicting material stability. We introduce a post-processing strategy to take them into account.