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Error estimates for density-functional theory predictions of surface energy and work function

Sam De Waele (UGent) , Kurt Lejaeghere (UGent) , Michael Sluydts (UGent) and Stefaan Cottenier (UGent)
(2016) PHYSICAL REVIEW B. 94(23).
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Abstract
Density-functional theory (DFT) predictions of materials properties are becoming ever more widespread. With increased use comes the demand for estimates of the accuracy of DFT results. In view of the importance of reliable surface properties, this work calculates surface energies and work functions for a large and diverse test set of crystalline solids. They are compared to experimental values by performing a linear regression, which results in a measure of the predictable and material-specific error of the theoretical result. Two of the most prevalent functionals, the local density approximation (LDA) and the Perdew-Burke-Ernzerhof parametrization of the generalized gradient approximation (PBE-GGA), are evaluated and compared. Both LDA and GGA-PBE are found to yield accurate work functions with error bars below 0.3 eV, rivaling the experimental precision. LDA also provides satisfactory estimates for the surface energy with error bars smaller than 10%, but GGA-PBE significantly underestimates the surface energy for materials with a large correlation energy.
Keywords
INITIO MOLECULAR-DYNAMICS, AUGMENTED-WAVE METHOD, SLAB CALCULATIONS, SOLID METALS, PURE METALS, BASIS-SET, 1ST-PRINCIPLES, APPROXIMATIONS, TRANSITION, ADSORPTION

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Chicago
De Waele, Sam, Kurt Lejaeghere, Michael Sluydts, and Stefaan Cottenier. 2016. “Error Estimates for Density-functional Theory Predictions of Surface Energy and Work Function.” Physical Review B 94 (23).
APA
De Waele, Sam, Lejaeghere, K., Sluydts, M., & Cottenier, S. (2016). Error estimates for density-functional theory predictions of surface energy and work function. PHYSICAL REVIEW B, 94(23).
Vancouver
1.
De Waele S, Lejaeghere K, Sluydts M, Cottenier S. Error estimates for density-functional theory predictions of surface energy and work function. PHYSICAL REVIEW B. American Physical Society (APS); 2016;94(23).
MLA
De Waele, Sam, Kurt Lejaeghere, Michael Sluydts, et al. “Error Estimates for Density-functional Theory Predictions of Surface Energy and Work Function.” PHYSICAL REVIEW B 94.23 (2016): n. pag. Print.
@article{8509599,
  abstract     = {Density-functional theory (DFT) predictions of materials properties are becoming ever more widespread. With increased use comes the demand for estimates of the accuracy of DFT results. In view of the importance of reliable surface properties, this work calculates surface energies and work functions for a large and diverse test set of crystalline solids. They are compared to experimental values by performing a linear regression, which results in a measure of the predictable and material-specific error of the theoretical result. Two of the most prevalent functionals, the local density approximation (LDA) and the Perdew-Burke-Ernzerhof parametrization of the generalized gradient approximation (PBE-GGA), are evaluated and compared. Both LDA and GGA-PBE are found to yield accurate work functions with error bars below 0.3 eV, rivaling the experimental precision. LDA also provides satisfactory estimates for the surface energy with error bars smaller than 10\%, but GGA-PBE significantly underestimates the surface energy for materials with a large correlation energy.},
  articleno    = {235418},
  author       = {De Waele, Sam and Lejaeghere, Kurt and Sluydts, Michael and Cottenier, Stefaan},
  issn         = {2469-9950},
  journal      = {PHYSICAL REVIEW B},
  language     = {eng},
  number       = {23},
  publisher    = {American Physical Society (APS)},
  title        = {Error estimates for density-functional theory predictions of surface energy and work function},
  url          = {http://dx.doi.org/10.1103/physrevb.94.235418},
  volume       = {94},
  year         = {2016},
}

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