Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials
Loading...
Access rights
openAccess
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Date
2019-01-10
Major/Subject
Mcode
Degree programme
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.Description
Keywords
PRESSURE-DEPENDENCE, STRUCTURAL-PROPERTIES, CONSTANTS, GAN, DIAMOND, ENERGY, 1ST-PRINCIPLES, COEFFICIENTS, PARAMETER, INN
Other note
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