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

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Volume Title

A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Date

2019-01-10

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Mcode

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Language

en

Pages

14

Series

Physical Review Materials, Volume 3, issue 1

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.

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Keywords

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

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Citation

Tanner , D S P , Caro , M A , Schulz , S & O'Reilly , E P 2019 , ' Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials ' , Physical Review Materials , vol. 3 , no. 1 , 013604 . https://doi.org/10.1103/PhysRevMaterials.3.013604