ZnSe和ZnS弹性常数和相变的从头计算
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摘要
ZnSe和ZnS是制作光电仪器、半导体激光器以及发光二极管很常用的半导体材料。虽然它们在技术方面已得到广泛的应用，在高压下的性质也得到了大量地研究，但是在高压下的一些基本问题(包括其几何结构、电子结构及键的机制等)还未获得解决。近年来，无论是在实验上还是理论上，研究材料在高压下的性质一直是个热门课题。
本文首先利用平面波赝势密度泛函理论研究了ZnSe从闪锌矿结构到氯化钠结构的相变以及这两种结构的基本性质参数，包括晶格常数a、体弹模量B_0、体弹模量对压强的一阶导数B′_0以及弹性常数(C_(11)、C_(12)、C_(44))。依据焓相等原理，我们发现从闪锌矿结构到氯化钠结构的相变压强为16.8GPa，计算结果与实验及其它理论值相符。
其次利用平面波赝势密度泛函理论研究了ZnS从闪锌矿结构到氯化钠结构的相变以及这两种结构的基本性质参数，包括晶格常数a、体弹模量B_0、体弹模量对压强的一阶导数B′_0以及弹性常数(C_(11)、C_(12)、C_(44))。依据焓相等原理，我们发现从闪锌矿结构到氯化钠结构的相变压强为15.4GPa，计算结果与实验及其它理论值相符。
As semiconductors, ZnSe and ZnS are the most suitable candidates for fabrication of photovoltaic devices, semiconductor lasers and light emitting diodes. Despite the technological developments of ZnSe, the high pressure behavior of ZnSe has been the subject of considerable attention. Many fundamental problems for ZnSe under high pressure condition, such as the structural, electronic and bonding mechanisms, still remain unsolved. Recently, properties of material at high pressures and high temperatures have been the objects of intensive experimental and theoretical investigations.
Firstly, the transition phase of ZnSe from the ZB to the RS structure is investigated by ab initio plane-wave pseudopotential density functional theory, and the lattice constant a, the bulk modulus B_0 and the first order pressure derivative of bulk modulus B'_0 are obtained. According to the usual condition of equal enthalpies, we find that the transition from the ZB structure to the RS structure occurs at the pressure of 16.8 GPa, as is well consistent with the experimental data and other theoretical results.
Secondly, the transition phase of ZnS from the ZB to the RS structures is also investigated. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of 15.4 GPa, as is well consistent with the experimental data and other theoretical results.
本文首先利用平面波赝势密度泛函理论研究了ZnSe从闪锌矿结构到氯化钠结构的相变以及这两种结构的基本性质参数，包括晶格常数a、体弹模量B_0、体弹模量对压强的一阶导数B′_0以及弹性常数(C_(11)、C_(12)、C_(44))。依据焓相等原理，我们发现从闪锌矿结构到氯化钠结构的相变压强为16.8GPa，计算结果与实验及其它理论值相符。
其次利用平面波赝势密度泛函理论研究了ZnS从闪锌矿结构到氯化钠结构的相变以及这两种结构的基本性质参数，包括晶格常数a、体弹模量B_0、体弹模量对压强的一阶导数B′_0以及弹性常数(C_(11)、C_(12)、C_(44))。依据焓相等原理，我们发现从闪锌矿结构到氯化钠结构的相变压强为15.4GPa，计算结果与实验及其它理论值相符。
As semiconductors, ZnSe and ZnS are the most suitable candidates for fabrication of photovoltaic devices, semiconductor lasers and light emitting diodes. Despite the technological developments of ZnSe, the high pressure behavior of ZnSe has been the subject of considerable attention. Many fundamental problems for ZnSe under high pressure condition, such as the structural, electronic and bonding mechanisms, still remain unsolved. Recently, properties of material at high pressures and high temperatures have been the objects of intensive experimental and theoretical investigations.
Firstly, the transition phase of ZnSe from the ZB to the RS structure is investigated by ab initio plane-wave pseudopotential density functional theory, and the lattice constant a, the bulk modulus B_0 and the first order pressure derivative of bulk modulus B'_0 are obtained. According to the usual condition of equal enthalpies, we find that the transition from the ZB structure to the RS structure occurs at the pressure of 16.8 GPa, as is well consistent with the experimental data and other theoretical results.
Secondly, the transition phase of ZnS from the ZB to the RS structures is also investigated. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of 15.4 GPa, as is well consistent with the experimental data and other theoretical results.
引文
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1. YANG Wei-qing, LUO Cong-zheng, ZHU Jun, XIAO Xing-hong and LIU Feng-kui, Ab.jnitio calculations of elastic constants and transition ofZnSe, J. At. Mol. Phys. 24, 439 (2007) 2.
2. Xiao Xinghong, Zhu Jun, Chen Xiangrong, Yang Weiqing, E.lastic constants of NaCI under pressure via first-principles calculations, Chin. Phys.Lett 23, 2645(2006)
3. Liu Fengkui, Zhu Jun, Yang Weiqing, Liu Yong, Xiao Xinghong, Structural phase transition of InP between zinc-blende (ZB) and rocksalt (RS),四川大学学报-自然科学版24, (2007) 3.
[2] Valed I. Smelyansky and John S. Tse, Phys. Rev. B 52(1995) 4658.
[3] H. Karzel, W. Potzel et al., Physics Review B 53 (1996) 11425
[4] J. Xu, J. Yen, Y. Wang, and E. Huang, High Pres. Res. 15 (1996)127
[5] Chih-Ming Lin, Der-san Chuu, and Tzong-Jer Yang et al, Phys. Rev. B 55 (1997) 13641
[6] G.A. Samara, H.G. Drickamer, J. Phys.Chem. Solids 23 (1961) 457.
[7] H.G. Drickamer, Rev. Sci. Instrum. 41 (1970) 1667
[8] Y. Pan, S. Qu, S. Dong, Q. Cui,W. Zhang, X. Liu, J. Liu, B. Liu, C. Hiller, M. Kalvius, D.W. Mitchell, T.P. Das, P. Blaha, K. Schwarz, P. Gao, G. Zou, J. Phys. Condens. Matter. 14 (2002)10487.
[9] J.E. Jaffe. R.. Randey and M. J. Seel. Physics Review B 47(1993)6299
[10] Raje Gangadharan , Vengatachalam Jayalakshmi , Jayaraman Kalaiselvi ,Sriramulu Mohan .Ramaswamy Murugan, Balan Palanivel. Journal of Alloys and Compounds 359 (2003) 22-26
[11] M. S. Miao and Walter R. L. Lambrecht. Physics Review Letter 94 (2005) 225501
[12] N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991)
[13] R.M. Dreizler and E. K. U. Gross, Density functional theory, Berlin: Springe r-Vertag,1990.
[14] R.G. Parr and W. Yang, Density Functional Theory of Atoms andMolecules, New York : Oxford, 1989.
[15] 周世勋著，量子力学教程，北京：高等教育出版社，1992．p21
[16] 廖沐真，吴国是，刘洪霖著，量子化学从头计算方法，北京：清华大学出版社，1984．p1
[17] W. Kohn, Density functional theory, edited by E. K. U. Gross and R. M. Dreizler, New York: Plenum Press, 1995.
[18] P. Ziesche, S. Kurth and J. P. Perew, Comput. Mater. Sci. 11, 122 (1998)
[19] 黄美纯，物理学进展，20(3)，199(2000)
[20] H. Thomas, Proc. Camb. Phil. Soc. 23, 542 (1927) ; E. Fermi, Accad. Naz. Lincei 6, 602(1927)
[21] P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964)
[22] W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965)
[23] M.I. McMahon and R. J. Nelmes, Phys. Rev. Lett. 78, 3697 (1997)
[24] J.C. Slater, Phys. Rev. $1, 385 (1951)
[25] J.C. Slater, The self-consistent field for molecules and solids, New York: Mcgraw-Hill,
1974.
[26] D.M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); J. Perdew and A. Zunger,
Phys. Rev. B 23, 5048 (1981)
[27] J.P. Perdew and A. Zunger, Phys. Rex,. B 23, 5048 (1981)
[28] R.O. Jones and O. Gunnarsson/Rev.Mod. Phys. 61, 689 (1989)
[29] A.D. Becke, Phys. Rev. A 38, 3098 (1988)
~
[30] J.P. Perdew, In Electronic structure of solids, eds. P. Ziesche and H. Eschrig, Berlin:
Akademic Verlag, 1991. pl 1
[31] C. Langreth and J. P. Perdew, Phys. Rev. B 21, 5469 (1980)
[32] J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)
[33] J. P. Perdew, J. A. Chevary, S. H. Vosko, K.A. Jackson, M. R. Pederson, D .Singh and C.Foilhais, Phys. Rev. B 46, 6671 (1992)
[34] J. P. Perdew, K. Burke and M. Emzerhof, Phys. Rev. Lett. 77, 3865 (1996)
[35] C. Lee, W. Yang and R. C. Parr, Phys. Rev. B 37, 785 (1988)
[36] Y. Andersson, D. C. Langreth and B. L. Lundqvist, Phys. Rev. Lett. 76, 102(1996)
[37] W. Kohn, Y. Meir and D. E. Makarov, Phys. Rev. Lett. 80,4153(1998)
[38] D. R. Hamann, M. Schluter and C. Chiang, Phys. Rev. Lett. 3,1494 (1977)
[39] G. B. Bachelet, D. R. Hamann and M. Schluter, Phys. Rev. B 26,4199 (1982)
[40] D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
[41] 吴自勤,王兵,薄膜生长,北京: 科学出版社, 2001.p1
[42] J. E. Nye, Physical properties of crystals, Oxford: Clarendon press, 1985. p329
[43] R. M. Wentzcovitch, N. L. Ross and G. D. Price, Phys. Earth Planet. Inter. 90, 101(1995)
[44] C. S. Zha, J. K. Mao and R. J. Hemley, Proc. Natl. Acad. Sci. USA 97, 13494 (2000)
[45] M. A. Blanco, E .Francisco and V. Luana, Comput. Phys. Commun. 158, 7 (2004)
[46] M. A. Blanco, A. Martin Pendas, E. Francisco, J. M. Recio and R. Franco, J. Molec. Struct.(Theochem.) 368,245 (1996)
[47] M. F16rez, J. M. Recio, E. Francisco, M. A. Blanco and A. M. Pendas, Phys.Rev. B 66,144112(2002)
[48] J. P. Poirer, Introduction to the physics of the earth's interior, England: Cambridge University Press, 1991.
[49] E. Francisco, J. M. Recio, M. A. Blanco and A. Martin Pendas, J. Phys. Chem. 102, 1595(1998)
[50] E. Francisco, M. A. Blanco and G. Sanjurjo, Phys. Rev. B 63,094107 (2001)
[51] M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias and J. D. Joannopoulos, Rev. Mod.Phys. 64, 1045(1992)
[52] V. Milman, B. Winkler, J. A. White, C. J. Packard, M. C. Payne, E. V. Akhmatskaya and R.H. Nobes, Int. J. Quant. Chem. 77, 895 (2000)
[53] L. Y. Lu, X. R. Chen, Y. Cheng and J. Z. Zhao, Solid State Commun. 136, 152 (2005)
[54] J. P. Poirier and A. Tarantola, Phys. Earth Planet Int. 109, 1 (1998 )
[55] A. Mujica and R. J. Needs, Phys. Rev. B 57, 1344 (1998)
[56] K.-H. Hellwege, O. Madelung et al., Physics of Ⅱ-Ⅳ and Ⅰ-Ⅶ Compounds Semiconductors. 17 (Springer, Berlin, 1972) 6.
[57] R.A. Casali and N.E. Christensen, Solid State Commun. 108 (1998) 793
[58] K. Bouamama, N, Lebgaa and K. Kassali. High Pressure Research. 25 (2005) 217
[59] B.K Agrawal, P.S. Yadav and S. Agrawal, Phys. Rev. B 50 (1994) 14881
[60] Lee, B.H., J. Appl. Phys., 44 (1970) 2988
[61] C.G. Hodgins and J.C. Irwin, Phys. Status. Solidi (a) 28 (1975) 647.
[62] Andreoni, W. and Maschke, K. Physics Review B 22 (1980) 4816
[63] K.-H. Hellwege, O. Madelung et al., Physics of Ⅱ-Ⅵ and Ⅰ-Ⅶ Compounds Semiconductors. 17 (Springer, Berlin, 1972) 6.
[64] F.Birch, Phys. Rev. 71, 809 (1947)
[65] A.A. Maradudin, E.W. Montroll, G. H. Weiss and I. P. Ipatova, Theory of Lattice Dynamics in the Harmonic Approximation, New York: Academic Press, 1971.
[66] P. Perlin, C. Jauberthie-Carillon, J. P. Itie, A. San Miguel, I. Gorczyca and A. Polian, Phys. Rev. B 45, 83 (1992)
[67] J.E. Jaffe. R.. Randey and M. J. Seel. Physics Review B 47(1993)6299
[68] Amjad Nazzal. A.Qteish. Physics Review B 53(1996) 8262
[69] Raje Gangadharan , Vengatachalam Jayalakshmi , Jayaraman Kalaiselvi ,Sriramulu Mohan ,Ramaswamy Murugan, Balan Palanivel. Journal of Alloys and Compounds 359 (2003) 22-26
[70] M. S. Miao and Walter R. L. Lambrecht. Physics Review Letter 94 (2005) 225501
[71] A.Qteish, M. Parrinello, Phys. Rev. B 61 (2000) 6521.
[72] S. Ves, U. Schwarz, N. E. Christensen, K. Syassen, and M. Caradona, Phys. Rev. B 42 (1990) 9113, and references therein.
[73] Physics of Ⅱ-Ⅵ and Ⅰ-Ⅶ Compounds, Semimagnetic Semiconductors,edited by O. Madelung et al., Landolt-Bo"mstein, New Series, Group Ⅲ, Vol. 17, Pt. b ～Springer, Berlin, 1982.
[74] G. J. Piermarini and S. Block, Rev. Sci. Instrum.46 (1975) 973; S. C. Yu, I. L. Spain, and E. F. Skelton, Solid State Commun. 25 (1978) 49; T. Yagi and S. Akimoto, J. Appl. Phys. 47 (1976)3350; A. Onodera and A. Ohtani, ibid. 5(1980)2581
[75] Y. Zhou, A.J. Campbell, D.L. Heinz, J. Phys. Chem. Solids. 52 (1991) 821.
[76] R. A. Casali and N. E. Christensen, Solid State Commun.108(1978) 793
[77] Berlineourt, D., Jaffe, H. and Shiozawa, L.R., Phys. Rev 29(1963)1009.
[78] T.V. Anil, C.S. Menona, K. Shree Krishna Kumar, K.P. Jayachandran, Journal of Physics and Chemistry of Solids 65 (2004) 1053-1057
[79] Martin, R., Phys. Rev. B1(1970)4005
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1. YANG Wei-qing, LUO Cong-zheng, ZHU Jun, XIAO Xing-hong and LIU Feng-kui, Ab.jnitio calculations of elastic constants and transition ofZnSe, J. At. Mol. Phys. 24, 439 (2007) 2.
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