Structures and Phase Transition of GaAs under Pressure
CUI Hong-Ling1, CHEN Xiang-Rong1,2, JI Guang-Fu3, WEI Dong-Qing4
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100652International Centre for Materials Physics, Chinese Academy ofSciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 6219004College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240
Structures and Phase Transition of GaAs under Pressure
CUI Hong-Ling1;CHEN Xiang-Rong1,2;JI Guang-Fu3;WEI Dong-Qing4
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100652International Centre for Materials Physics, Chinese Academy ofSciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 6219004College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240
摘要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.
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.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
CUI Hong-Ling;CHEN Xiang-Rong;JI Guang-Fu;WEI Dong-Qing. Structures and Phase Transition of GaAs under Pressure[J]. 中国物理快报, 2008, 25(6): 2169-2172.
CUI Hong-Ling, CHEN Xiang-Rong, JI Guang-Fu, WEI Dong-Qing. Structures and Phase Transition of GaAs under Pressure. Chin. Phys. Lett., 2008, 25(6): 2169-2172.
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