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
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
摘要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.
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.
[1] Mujica A, Needs R J and Munoz A 1995 Phys. Rev. B 528881 [2] Nelmes R J, McMahon M I, Wright N G and Allan D R 1994 Phys.Rev. Lett. 73 1805 [3] Durandurdu M and Drabold D A 2002 Phys. Rev. B 66045209 [4] Villars P and Calvert L 1985 Pearson's Handbook ofCrystallographic Data for Intermetallic Phase (Materials Park, OH: American Societyof Metals) [5]Wyckoff R W G, 1963 Crystal Structure (New York: Interscience)2nd edn vol 1 [6] Schubert K 1964 Kristallstruktren ZweikomponentigerPhasen (Berlin: Springer) [7] Hellwege K H and Hellwege A H 1971 Structural Data of theElements and Intermetallic Phases, New Series, Group I$\!$I$\!$I(Berlin: Springer) vol 6 17a 17b 17c 17d [8] Parthe E 1964 Crystal Chemistry of TetrahedralStructures (New York: Gordon and Breach) [9] Karsten A, Kai N, Janne N and Antti K 2002 Phys. Rev. B 66 035205 [10] Lu L Y, Chen X R, Yu B R and Gou Q Q 2006 Chin. Phys. 15 802 [11] Li Y H, Gong X G and Wei S H 2006 Appl. Phys. Lett. 88 042104 [12] Wieland K A, Wang Y and Solin S A 2006 Phys. Rev. B 73 155305 [13] Daeubler J, Glunk M, Schoch W, Limmer W and Sauer R 2006 Appl. Phys. Lett. 88 051904 [14] Yun Y B, Lee J L and Jang Y A 2006 J. Appl. Phys. 99 08J101 [15] Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D1992 Rev. Mod. Phys. 64 1045 [16] Milman V, Winkler B, White J A, Packard C J, Payne M C,Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77 895 [17] Blanco M A, Francisco E and Luana V 2004 Comput. Phys.Commun. 158 57 [18] Vanderbilt D 1990 Phys. Rev. B 41 7892 [19] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865 [20] Poirier J P and Tarantola A 1998 Phys. Earth PlanetInter. 109 1 [21] Yeh C Y, Lu Z W, Froyen S and Zunger A 1992 Phys. Rev.B 46 10086 [22] Bautista-Hernandez A, Perez-Arrieta L, Pol U and Rivas-Silva J F2003 Revista Mexicana De Fisica 49 9 [23] Guo H Z, Chen X R, Cai L C, Zhu J and Gao J 2005 SolidState Commun. 134 787 [24] Guo H Z, Chen X R, Zhu J Cai L C and Gao J 2005 Chin.Phys. Lett. 22 1764 [25] Li X F, Chen X R, Ji G F and Meng C M 2006 Chin. PhysLett. 23 925
2007, Vol. 24 
