| Articles |
|
|
|
|
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 |
|
| Cite this article: |
|
CUI Hong-Ling, CHEN Xiang-Rong, JI Guang-Fu et al 2008 Chin. Phys. Lett. 25 2169-2172 |
|
|
|
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.
|
| Keywords:
64.70.Kb
71.15.Mb
|
|
|
Received: 11 March 2008
Published: 31 May 2008
|
|
| PACS: |
64.70.Kb
|
|
| |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
|
|
|
|
[1] Froyen S and Cohen M L 1983 Phys. Rev. B 28 3258
[2] Weir S T, Vohra Y K, Vanderborgh C A and Ruoff A L 1989 Phys.Rev. B 39 1280
[3] Besson J M, Itie J P, GWeil L, Mansot J L and Gonzalez J 1991 Phys. Rev. B 44 4214
[4] Durandurdu M and Drabold D A 2002 Phys. Rev. B 66 045209
[5] McMahon M I and Nelmes R 1996 Phys. Status Solidi B 198389
[6] Nelmes R J, McMahon M I, Wright N G and Allan D R 1994 Phys.Rev. Lett. 73 1805 Nelmes R J and McMahon M I 1995 Phys. Rev. Lett. 74 106
[7] Mujica A and Needs R J 1996 J. Phys.: Condens. Matter 8 L237
[8] McMahon M I and Nelmes R J 1997 Phys. Rev. Lett. 783697
[9] Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D1992 Rev. Mod. Phys. 64 1045 Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E Vand Nobes R H 2000 Int. J. Quantum Chem. 77 895
[10] Blanco M A, Francisco E and Luana V 2004 Comput. Phys.Commun. 158 57
[11] Vanderbilt D 1990 Phys. Rev. B 41 7892
[12] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[13] Murnaghan F D and Acad P N 1944 Proc. Natl. Acad. Sci. USA 30 244
[14] Mujica A and Needs R J 1998 Phys. Rev. B 57 1344
[15] Lu L Y, Chen X R, Yu B R and Gou Q Q 2006 Chin. Phys. 15 802
[16] Albe K, Nordlund K, Nord J and Kuronen A 2002 Phys. Rev. B 66 035205
[17] Donohue J 1974 The Structure of the Elements (New York:Wiley)
[18] Smith R 1992 Nucl. Instrum. Methods Phys. Res. B 67335
[19] Sayed M, Jefferson J H and Walker A B 1995 Nucl. Instrum.Methods Phys. Res. B 102 232
[20] Mujica A, Needs R J and Munoz A 1995 Phys. Rev. B 528881
[21] Lemire G W, Bishea G A, Heidecke S A and Morse M D 1990 J.Chem. Phys. 92 121
[22] Dunslan D 1996 Properties of GaAs ed Brozel M and StillmannG (London: Inspec)
[23] Yeh C Y, Lu Z W, Froyen S and Zunger A 1992 Phys. Rev. B 46 10086
[24] Bautista-Hernandez A, Perez-Arrieta L, Pol U and Rivas-Silva J F2003 Revista Mexicana De Fisic A 49 9
[25] Yang V K, Ting S M, Groenert M E, Bulsara M T, Currie M T, Leitz CW and Fitzgerald E A 2003 J. Appl. Phys. 93 5095 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
