Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials

Daniel S.P. Tanner, Miguel A. Caro, Stefan Schulz, Eoin P. O'Reilly

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)
117 Downloads (Pure)

Abstract

We investigate the elastic properties of selected zinc-blende III-V semiconductors. Using hybrid functional density functional theory, we calculate the second- and third-order elastic constants and first- and second-order internal strain tensor components for Ga, In, and Al containing III-V compounds. For many of these parameters, there are no available experimental measurements, and this work is the first to predict their values. The stricter convergence criteria for the calculation of higher-order elastic constants are demonstrated, and arguments are made based on this for extracting these constants via the calculated stresses, rather than the energies, in the context of plane-wave-based calculations. The calculated elastic properties are used to determine the strain regime at which higher-order elasticity becomes important by comparing the stresses predicted by a lower- and a higher-order elasticity theory. Finally, the results are compared with available experimental literature data and previous theory.

Original languageEnglish
Article number013604
Number of pages14
JournalPhysical Review Materials
Volume3
Issue number1
DOIs
Publication statusPublished - 10 Jan 2019
MoE publication typeA1 Journal article-refereed

Keywords

  • PRESSURE-DEPENDENCE
  • STRUCTURAL-PROPERTIES
  • CONSTANTS
  • GAN
  • DIAMOND
  • ENERGY
  • 1ST-PRINCIPLES
  • COEFFICIENTS
  • PARAMETER
  • INN

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