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Ab initio calculations of third-order elastic constants and related properties for selected semiconductors | | Michal Lopuszynski
; Jacek A. Majewski
; | | Date: |
17 Jan 2007 | | Subject: | Materials Science | | 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 Gr"uneisen constants for long-wavelength acoustic modes. | | Source: | arXiv, cond-mat/0701410 | | Services: | Forum | Review | PDF | Favorites | |
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