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Structural and Elastic Properties of AlAs under Pressure from First-Principles Calculations

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Abstract:

A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the structural and lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende AlAs, rocksalt AlAs and NiAs-AlAs. The elastic parameters of the zinc-blende AlAs, rocksalt AlAs and NiAs- AlAs were calculated. We also calculate the phase transition pressures between different phases. Our results are satisfactory. Our results are consistent with other results.

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Periodical:

Advanced Materials Research (Volumes 403-408)

Pages:

84-87

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.403-408.84

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Online since:

November 2011

Authors:

Hong Ling Cui, Shi Jie Lv, Li Ben Li, Guang Fu Ji

Keywords:

AlAs, Density Function Theory (DFT), Elastic Property

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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