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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 Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
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:https://doi.org/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:https://doi.org/10.1088/1361-6633/aadca4. https://www.osti.gov/servlets/purl/1494046.
@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}
}

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Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
journal, September 2017


Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications
journal, February 2009


Comparative study of the electronic and magnetic properties of BaFe 2 As 2 and BaMn 2 As 2 using the Gutzwiller approximation
journal, December 2011


Finite-temperature Gutzwiller approximation from the time-dependent variational principle
journal, August 2015


Finite-temperature Gutzwiller projection for strongly correlated electron systems
journal, September 2010


Finite-temperature Gutzwiller approximation and the phase diagram of a toy model for V 2 O 3
journal, May 2013


Cubic scaling G W : Towards fast quasiparticle calculations
journal, October 2016


Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
journal, May 2013


Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo
journal, December 2015


Performance of the strongly constrained and appropriately normed density functional for solid-state materials
journal, June 2018


Accurate Bulk Properties from Approximate Many-Body Techniques
journal, July 2009


A Thin Film Approach to Engineering Functionality into Oxides
journal, August 2008


The metallization and superconductivity of dense hydrogen sulfide
journal, May 2014

  • Li, Yinwei; Hao, Jian; Liu, Hanyu
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4874158

Semiconductor thermochemistry in density functional calculations
journal, December 2008


Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Formation enthalpies by mixing GGA and GGA + U calculations
journal, July 2011


    Works referencing / citing this record:

    Connection between Mott physics and crystal structure in a series of transition metal binary compounds
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    4 f conduction in the magnetic semiconductor NdN
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    Toward a predictive theory of correlated materials
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