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

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

2007-01-17

arxiv.org/abs/cond-mat/0701410v3

Phys. Rev. B 76, 045202 (2007)

Physics

Condensed Matter

Materials Science

8 pages, 3 figures, minor language and typos corrections

Scientific paper

10.1103/PhysRevB.76.045202

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 Gr\"uneisen constants for long-wavelength acoustic modes.

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