Ab initio calculations of third-order elastic constants and related properties for selected semiconductors

Abstract

We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress relations in the framework of the density functional theory. To judge the computational accuracy, we compare the ab initio calculated results for $C_{ijk}$ with experimental data available for Si and GaAs. We also underline the relation of the third-order elastic constants to other quantities characterizing anharmonic behaviour of materials, such as pressure derivatives of the second-order elastic constants and the mode Grüneisen constants for long-wavelength acoustic modes.

arXiv comment8 pages, 3 figures, minor language and typos corrections

References in corpus (2)

• Importance of second-order piezoelectric effects in zincblende semiconductors
• Photoluminescence pressure coefficients of InAs/GaAs quantum dots

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