Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

doi:10.1088/1674-1056/22/2/026201

Abstract Ab initio calculations, based on norm-conserving nonlocal pseudopotentials and density functional theory (DFT), are performed to investigate the structural, elastic, dielectric, and vibrational properties of aluminum arsenide AlAs with zinc-blende (B3) structure and nickel arsenide (B8₁) structure under hydrostatic pressure. Firstly, the path for the phase transition from B3 to B8₁ is confirmed by analyzing the energies of different structures, which is in good agreement with previous theoretical results. Secondly, we find that the elastic constants, bulk modulus, static dielectric constants, and the optical phonon frequencies are varying in a nearly linear manner under hydrostatic pressure. What is more, the softening mode of transversal acoustic mode at X point supports the phase transition in AlAs.

Keywords: mechanical properties lattice dynamic properties dielectric properties

Received: 13 May 2012
Revised: 07 September 2012
Accepted manuscript online:

PACS:	62.20.de	(Elastic moduli)
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	77.22.-d	(Dielectric properties of solids and liquids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11047031); the Guangxi Natural Science Foundation, China (Grant No. 2011GXNSFC018003); and the Open Foundation of the Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, China (Grant No. GXKFJ09-16).

Corresponding Authors: Ouyang Yi-Fang
E-mail: ouyanggroup@gmail.com

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Li Xing-Xiu (李兴秀), Tao Xiao-Ma (陶小马), Chen Hong-Mei (陈红梅), Ouyang Yi-Fang (欧阳义芳), Du Yong (杜勇) Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations 2013 Chin. Phys. B 22 026201

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Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

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