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Title: Correlated materials design: prospects and challenges

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. We formulate an approach for estimating a lower-bound for the probability of a new compound to form. Correlation effects have to be considered in all the material design steps. Furthermore, 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.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [2]
  1. The State Univ. of New Jersey, Piscataway, NJ (United States)
  2. The State Univ. of New Jersey, Piscataway, NJ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1494046
Report Number(s):
BNL-211255-2019-JAAM
Journal ID: ISSN 0034-4885
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Reports on Progress in Physics
Additional Journal Information:
Journal Volume: 82; Journal Issue: 1; Journal ID: ISSN 0034-4885
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; material design; superconductivity; strongly correlated electron systems

Citation Formats

Adler, Ran, Kang, Chang -Jong, Yee, Chuck -Hou, and Kotliar, Gabriel. Correlated materials design: prospects and challenges. United States: N. p., 2018. Web. doi:10.1088/1361-6633/aadca4.
Adler, Ran, Kang, Chang -Jong, Yee, Chuck -Hou, & Kotliar, Gabriel. Correlated materials design: prospects and challenges. United States. doi:10.1088/1361-6633/aadca4.
Adler, Ran, Kang, Chang -Jong, Yee, Chuck -Hou, and Kotliar, Gabriel. Tue . "Correlated materials design: prospects and challenges". United States. doi:10.1088/1361-6633/aadca4.
@article{osti_1494046,
title = {Correlated materials design: prospects and challenges},
author = {Adler, Ran and Kang, Chang -Jong and Yee, Chuck -Hou and Kotliar, Gabriel},
abstractNote = {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. We formulate an approach for estimating a lower-bound for the probability of a new compound to form. Correlation effects have to be considered in all the material design steps. Furthermore, 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.},
doi = {10.1088/1361-6633/aadca4},
journal = {Reports on Progress in Physics},
number = 1,
volume = 82,
place = {United States},
year = {2018},
month = {12}
}

Journal Article:
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This content will become publicly available on December 18, 2019
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