Structures and Phase Transition of GaAs under Pressure |
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| Authors: | CUI Hong-Ling CHEN Xiang-Rong JI Guang-Fu WEI Dong-Qing |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065International Centre for Materials Physics, Chinese Academy ofSciences, Shenyang 110016Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240 |
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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 lattice parameters a and c, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende GaAs (ZB-GaAs), rocksalt GaAs (RS-GaAs),CsCl-GaAs, NiAs-GaAs and wurtzite GaAs (WZ-GaAs). Our results are consistent with the available experimental data and other theoretical results. We also calculate the phase transition pressures among these different phases. The results are satisfactory. |
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| Keywords: | 64 70 Kb 71 15 Mb |
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