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Chin. Phys. B, 2013, Vol. 22(2): 026201    DOI: 10.1088/1674-1056/22/2/026201
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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

Li Xing-Xiua, Tao Xiao-Maa, Chen Hong-Meia, Ouyang Yi-Fanga b, Du Yongb
a College of Physical Science and Technology, Guangxi University, Nanning 530004, China;
b State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China
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      Published:  01 January 2013
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

Cite this article: 

Li Xing-Xiu, Tao Xiao-Ma, Chen Hong-Mei, Ouyang Yi-Fang, Du Yong Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations 2013 Chin. Phys. B 22 026201

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