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Structural and Elastic Properties of Antimony Triiodide from First-Principles Calculations
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Structural and Elastic Properties of Antimony Triiodide from First-Principles Calculations

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Abstract:

First principles calculations are performed to investigate the structural and elastic properties of SbI3 based on density functional theory for two space groups: trigonal R-3 and monoclinic P21/c. The calculated equilibrium structural parameters agree well with the experimental data. The enthalpy calculations confirm that the trigonal R-3 structure of SbI3 is the most stable structure at zero pressure. For R-3 structure, the obtained bulk, shear, and Youngs modulus are 28.1, 15.2 and 38.6 GPa, respectively. The calculated Debye temperature is 197 K. SbI3 presents large elastic anisotropy, stronger compressibility and better ductility at 0 GPa.

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Periodical:

Advanced Materials Research (Volumes 750-752)

Pages:

1782-1785

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.750-752.1782

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Online since:

August 2013

Authors:

Xiao Xiao Sun*, Chun Lei Wu, Wei Wei Chen, Hai Sheng Liu

Keywords:

Density Functional Theory (DFT), Elastic Property, SbI3, Structural Property

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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