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AFLOW-CCE for the thermodynamics of ionic materials.

Publication ,  Journal Article
Friedrich, R; Curtarolo, S
Published in: The Journal of chemical physics
January 2024

Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials, such as oxides and nitrides. Thus, insightful correction schemes as given by the coordination corrected enthalpies (CCE) method, based on an intuitive parametrization of DFT errors with respect to coordination numbers and cation oxidation states, present a simple, yet accurate solution to enable materials stability assessments. Here, we illustrate the computational capabilities of our AFLOW-CCE software by utilizing our previous results for oxides and introducing new results for nitrides. The implementation reduces the deviations between theory and experiment to the order of the room temperature thermal energy scale, i.e., ∼25 meV/atom. The automated corrections for both materials classes are freely available within the AFLOW ecosystem via the AFLOW-CCE module, requiring only structural inputs.

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Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

January 2024

Volume

160

Issue

4

Start / End Page

042501

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Friedrich, R., & Curtarolo, S. (2024). AFLOW-CCE for the thermodynamics of ionic materials. The Journal of Chemical Physics, 160(4), 042501. https://doi.org/10.1063/5.0184917
Friedrich, Rico, and Stefano Curtarolo. “AFLOW-CCE for the thermodynamics of ionic materials.The Journal of Chemical Physics 160, no. 4 (January 2024): 042501. https://doi.org/10.1063/5.0184917.
Friedrich R, Curtarolo S. AFLOW-CCE for the thermodynamics of ionic materials. The Journal of chemical physics. 2024 Jan;160(4):042501.
Friedrich, Rico, and Stefano Curtarolo. “AFLOW-CCE for the thermodynamics of ionic materials.The Journal of Chemical Physics, vol. 160, no. 4, Jan. 2024, p. 042501. Epmc, doi:10.1063/5.0184917.
Friedrich R, Curtarolo S. AFLOW-CCE for the thermodynamics of ionic materials. The Journal of chemical physics. 2024 Jan;160(4):042501.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

January 2024

Volume

160

Issue

4

Start / End Page

042501

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences