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Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis |
| CUI Hong-Ling 1;ZHANG Wei 1;CHENG Yan 1,2;CHEN Xiang-Rong 1,2,3 |
| 1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 2 College of Physical Science and Technology, Sichuan University,Chengdu 6100643 International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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| Cite this article: |
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CUI Hong-Ling, ZHANG Wei, CHENG Yan et al 2007 Chin. Phys. Lett. 24 814-817 |
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Abstract A first-principles plane wave method with the ultrasoft pseudopotential
scheme in the frame of the generalized gradient approximation (GGA) is
performed to calculate the lattice parameters, the bulk modulus B 0 and its pressure derivative B0' of the hexagonal wurtzite GaAs (w-GaAs) by the Cambridge serial total energy package (CASTEP). Our calculations show that the most stable structure of the w-GaAs corresponds to the axial ratio c/a=1.651 and the internal parameter u= 0.374, consistent with other theoretical results. Also, the thermodynamic properties of the w-GaAs are investigated from the quasi-harmonic Debye model. The dependences of the normalized lattice parameters a/a0, c/c0, the axial ratio c/a, the normalized
volume V/V0, the heat capacity Cv and the thermal expansion α on pressure P and temperature T are also obtained successfully.
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| Keywords:
71.15.Mb
65.40.-b
71.20.Nr
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Received: 12 October 2006
Published: 08 February 2007
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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65.40.-b
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(Thermal properties of crystalline solids)
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71.20.Nr
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(Semiconductor compounds)
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