Testing the r<sup>2</sup>SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction-Reference-Cited by-同舟云学术

Testing the r²SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction

Published:2022-11-09 Issue:2 Volume:3 Page:102-111
ISSN:2694-2461
Container-title:ACS Materials Au
language:en
Short-container-title:ACS Mater. Au

Author:

Kothakonda Manish¹^ORCID,Kaplan Aaron D.²^ORCID,Isaacs Eric B.³^ORCID,Bartel Christopher J.⁴^ORCID,Furness James W.¹^ORCID,Ning Jinliang¹,Wolverton Chris⁵^ORCID,Perdew John P.²,Sun Jianwei¹^ORCID

Affiliation:

1. Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana70118, United States

2. Department of Physics, Temple University, Philadelphia, Pennsylvania19122, United States

3. HRL Laboratories, LLC, Malibu, California90265, United States

4. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota55455, United States

5. Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois60208, United States

Funder

Basic Energy Sciences

Air Force Office of Scientific Research

Temple University

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Polymers and Plastics,Materials Chemistry,Electronic, Optical and Magnetic Materials,Biomaterials

Link

https://pubs.acs.org/doi/pdf/10.1021/acsmaterialsau.2c00059

Reference60 articles.

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3. Generalized Gradient Approximation Made Simple

4. Strongly Constrained and Appropriately Normed Semilocal Density Functional

5. An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

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