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Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen’s theory

Abstract

Based on Grüneisen’s theory, the elastic properties and thermal expansion of bulk SnSe with Pnma phase are investigated by using first-principles calculations. Our numerical results indicate that the linear thermal expansion coefficient along a direction is smaller than the one along b direction, while the one along c direction shows significant negative value, even at high temperature. The numerical results are in good accordance with experiment. In addition, generalized and macroscopic Grüneisen parameters are also presented. It is also found SnSe possesses negative Poisson’s ratio. The contributions of different phonon modes to NTE along c direction are investigated, and it is found the two modes which make most important contributions to NTE are transverse vibrations perpendicular to c direction. Finally, we analyze the relation of elastic constants to negative thermal expansion, and demonstrate that negative thermal expansion can also occur even with all positive macroscopic Grüneisen parameters.

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Publication details

The article was received on 07 Feb 2017, accepted on 15 May 2017 and first published on 15 May 2017


Article type: Paper
DOI: 10.1039/C7CP00815E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen’s theory

    G. Liu, J. Zhou and H. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP00815E

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