a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3 GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V0 on the pressure P, the Debye temperature $\varTheta$ and specific heat CV on the pressure P, as well as the specific heat CV on the temperature T are also obtained successfully.
Received: 09 September 2005
Revised: 13 January 2006
Accepted manuscript online:
PACS:
71.15.Ap
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10576020) and by the SRF for ROCS of SEM of China (Grant No 2004176-6-4).
Cite this article:
Lu Lai-Yu (逯来玉), Chen Xiang-Rong (陈向荣), Yu Bai-Ru (于白茹), Gou Qing-Quan (芶清泉) First-principles calculations for transition phase and thermodynamic properties of GaAs 2006 Chinese Physics 15 802
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