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Tin-pest problem as a test of density functionals using high-throughput calculations

Publication ,  Journal Article
Mehl, MJ; Ronquillo, M; Hicks, D; Esters, M; Oses, C; Friedrich, R; Smolyanyuk, A; Gossett, E; Finkenstadt, D; Curtarolo, S
Published in: Physical Review Materials
August 1, 2021

At ambient pressure tin transforms from its ground state, the semimetal α-Sn (diamond structure), to metallic β-Sn at 13°C (286 K). There may be a further transition to a simple hexagonal phase, γ-Sn, above 450 K. These relatively low transition temperatures are due to the small energy differences between the structures, ≈20 meV/atom between α- and β-Sn, which makes tin an exceptionally sensitive test of the accuracy of density functionals and computational methods used in calculating electronic and vibrational energy, including zero-point energy. Here we use the high-throughput automatic-flow (AFLOW) method to study the energetics of tin in multiple structures using a variety of density functionals and examine the vibrational contributions to the free energy with the AFLOW Automatic Phonon Library (APL). We look at the successes and deficiencies of each functional. We also discuss the necessity of testing high-throughput calculations for convergence of systems with small energy differences.

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Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

August 1, 2021

Volume

5

Issue

8

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry
 

Citation

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Mehl, M. J., Ronquillo, M., Hicks, D., Esters, M., Oses, C., Friedrich, R., … Curtarolo, S. (2021). Tin-pest problem as a test of density functionals using high-throughput calculations. Physical Review Materials, 5(8). https://doi.org/10.1103/PhysRevMaterials.5.083608
Mehl, M. J., M. Ronquillo, D. Hicks, M. Esters, C. Oses, R. Friedrich, A. Smolyanyuk, E. Gossett, D. Finkenstadt, and S. Curtarolo. “Tin-pest problem as a test of density functionals using high-throughput calculations.” Physical Review Materials 5, no. 8 (August 1, 2021). https://doi.org/10.1103/PhysRevMaterials.5.083608.
Mehl MJ, Ronquillo M, Hicks D, Esters M, Oses C, Friedrich R, et al. Tin-pest problem as a test of density functionals using high-throughput calculations. Physical Review Materials. 2021 Aug 1;5(8).
Mehl, M. J., et al. “Tin-pest problem as a test of density functionals using high-throughput calculations.” Physical Review Materials, vol. 5, no. 8, Aug. 2021. Scopus, doi:10.1103/PhysRevMaterials.5.083608.
Mehl MJ, Ronquillo M, Hicks D, Esters M, Oses C, Friedrich R, Smolyanyuk A, Gossett E, Finkenstadt D, Curtarolo S. Tin-pest problem as a test of density functionals using high-throughput calculations. Physical Review Materials. 2021 Aug 1;5(8).

Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

August 1, 2021

Volume

5

Issue

8

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry