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Coordination corrected ab initio formation enthalpies

Publication ,  Journal Article
Friedrich, R; Usanmaz, D; Oses, C; Supka, A; Fornari, M; Buongiorno Nardelli, M; Toher, C; Curtarolo, S
Published in: npj Computational Materials
December 1, 2019

The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs. CCE uses calculations employing the Perdew, Burke and Ernzerhof (PBE), local density approximation (LDA) and strongly constrained and appropriately normed (SCAN) exchange correlation functionals, in conjunction with a quasiharmonic Debye model to treat zero-point vibrational and thermal effects. The benchmark, performed on binary and ternary oxides (halides), shows very accurate room temperature results for all functionals, with the smallest mean absolute error of 27(24) meV/atom obtained with SCAN. The zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signs—largely canceling each other.

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Published In

npj Computational Materials

DOI

EISSN

2057-3960

Publication Date

December 1, 2019

Volume

5

Issue

1

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3407 Theoretical and computational chemistry
 

Citation

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Friedrich, R., Usanmaz, D., Oses, C., Supka, A., Fornari, M., Buongiorno Nardelli, M., … Curtarolo, S. (2019). Coordination corrected ab initio formation enthalpies. Npj Computational Materials, 5(1). https://doi.org/10.1038/s41524-019-0192-1
Friedrich, R., D. Usanmaz, C. Oses, A. Supka, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo. “Coordination corrected ab initio formation enthalpies.” Npj Computational Materials 5, no. 1 (December 1, 2019). https://doi.org/10.1038/s41524-019-0192-1.
Friedrich R, Usanmaz D, Oses C, Supka A, Fornari M, Buongiorno Nardelli M, et al. Coordination corrected ab initio formation enthalpies. npj Computational Materials. 2019 Dec 1;5(1).
Friedrich, R., et al. “Coordination corrected ab initio formation enthalpies.” Npj Computational Materials, vol. 5, no. 1, Dec. 2019. Scopus, doi:10.1038/s41524-019-0192-1.
Friedrich R, Usanmaz D, Oses C, Supka A, Fornari M, Buongiorno Nardelli M, Toher C, Curtarolo S. Coordination corrected ab initio formation enthalpies. npj Computational Materials. 2019 Dec 1;5(1).

Published In

npj Computational Materials

DOI

EISSN

2057-3960

Publication Date

December 1, 2019

Volume

5

Issue

1

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3407 Theoretical and computational chemistry