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Correlated materials design: prospects and challenges.

Ran Adler1, Chang-Jong Kang1, Chuck-Hou Yee1

  • 1Department of Physics & Astronomy, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, United States of America.

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|August 24, 2018
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Designing correlated materials requires integrating density-functional theory (DFT) with correlated electron system theories. This work presents a workflow and methods to account for static and dynamic correlation effects for discovering new materials.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • Designing correlated materials presents significant challenges, necessitating the integration of established density-functional theory (DFT) frameworks with advanced first-principles theories for correlated electron systems.
  • Correlated materials exhibit complex electronic behaviors arising from strong interactions between electrons, impacting their properties and requiring specialized theoretical approaches.

Purpose of the Study:

  • To review and categorize methodologies for incorporating static and dynamic correlation effects in materials design.
  • To introduce a comprehensive materials design workflow that bridges theory and experiment for discovering novel correlated materials.
  • To address the statistical formulation of errors in formation energy calculations and propose a method for estimating compound formation probability.

Main Methods:

  • Distinguishing and accounting for static and dynamic correlation effects using advanced first-principles theories.
  • Developing and illustrating a materials design workflow with examples across various material classes.
  • Reviewing statistical error formulations for formation energy estimation and developing a lower-bound probability approach for new compound formation.
  • Introducing a post-processing strategy to incorporate correlation effects throughout the materials design pipeline.

Main Results:

  • A clear distinction between static and dynamic correlation effects and associated methodologies.
  • Demonstration of a practical materials design workflow applied to superconductors, charge ordering materials, and metal-insulator transition systems.
  • Analysis of errors in formation energy calculations and a novel approach for predicting the likelihood of new compound formation.
  • Validation of the importance of considering correlation effects in structure prediction, property mapping, and stability assessment.

Conclusions:

  • Integrating DFT with correlated electron theories is crucial for advancing correlated materials design.
  • The proposed workflow and methodologies provide a robust framework for discovering new correlated materials by systematically addressing correlation effects.
  • Accurate prediction of material stability and properties necessitates the explicit consideration of electron correlation effects at all design stages.