BeTe和BeSe弹性常数和相变的从头计算
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摘要
BeTe和BeSe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BeTe从闪锌矿结构到B8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B8结构的相变压强为32.76GPa，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BeSe从闪锌矿结构到NiAs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NiAs结构的相变压强为57.65GPa，计算结果与实验及其它理论值相符。
As semiconductors, BeTe and BeSe are the most suitable candidates for fabrication of photovoltaic devices, semiconductor lasers and light emitting diodes. Despite the technological developments of BeSe, the high pressure behavior of BeSe has been the subject of considerable attention. Many fundamental problems for BeSe 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 BeTe 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 NiAs structure occurs at the pressure of 32.76 GPa, as is well consistent with the experimental data and other theoretical results.
Secondly, the transition phase of BeSe from the ZB to the NiAs structures is also investigated. It is found that the transition from the ZB structure to the NiAs structure occurs at the pressure of 55.4 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BeTe从闪锌矿结构到B8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B8结构的相变压强为32.76GPa，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BeSe从闪锌矿结构到NiAs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NiAs结构的相变压强为57.65GPa，计算结果与实验及其它理论值相符。
As semiconductors, BeTe and BeSe are the most suitable candidates for fabrication of photovoltaic devices, semiconductor lasers and light emitting diodes. Despite the technological developments of BeSe, the high pressure behavior of BeSe has been the subject of considerable attention. Many fundamental problems for BeSe 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 BeTe 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 NiAs structure occurs at the pressure of 32.76 GPa, as is well consistent with the experimental data and other theoretical results.
Secondly, the transition phase of BeSe from the ZB to the NiAs structures is also investigated. It is found that the transition from the ZB structure to the NiAs structure occurs at the pressure of 55.4 GPa, as is well consistent with the experimental data and other theoretical results.
引文
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[57] M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045
[58] 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 (2000) 895
[59] M. A. Blanco, E. Francisco and V. Luana, Comput. Phys. Commun. 158 (2004) 7
[60] R. M. Wentzcovitch, N. L. Ross and G. D. Price, Phys. Earth Planet. Inter. 90 (1995) 101
[61] C. S. Zha, J. K. Mao and R. J. Hemley, Proc. Natl. Acad. Sci. USA 97 (2000) 13494
[62] Heciri and L. Beldi and S. Drablia andH. Meradji., Computational Materials Science 38 (2007) 609-617
[63] M. Gonza'lez-Di'az, P. Rodri'guez-Herna'ndez, A. Munoz, Phys. Rev. B 55 (1997) 14043.
[64] H. Luo, K. Ghandehari, R. G. Greene, A. L. Ruoff, S. S. Trail, F. J. DiSalvo, Phys. Rev. B 52 (1995) 7O58.
[65] G. P. Srivastava, H. M. Tutuncu, N. Gunhan, Phys. Rev. B 70 (2004)085206.
[66] Hriehliughaus, Diplomaarbeit Forschungszen-trurn Julich, 1997.
[67] A. V. Postnikov, Phys. Rev. B 71 (2005) 115206.
[68] A. Munoz, P. Rodrigues-Hernandez, A. Mujica, Phys. Rev. B 54(1996) 11861.
[2] H. Luo, S. S Trail and F. J. Disalvo, Phys. Rev. B 52(1995) 7058.
[3] P. E. Van Camp and V. E. Van Doren, Solid. State. communications, 98 (1996)741.
[4] Naraganac, Nesamony VJ, Ruoff Al.. Physics Review B 56(1997)14338
[5] Luo. H, Chandehari. Kgreen RG. Ruoff, et. al. Phys. Rev. B52(1995) 2058.
[6] Raje Gangadharan, Vengatachalam Jayalakshmi, Jayaraman Kalaiselvi, Sriramulu Mohan, Ramaswamy Murugan, Balan Palanivel. Journal of Alloys and Compounds 359 (2003) 22-26
[7] R. M. Dreizler and E. K. U. Gross, Density functional theory, Berlin: Springe r-Vertag, 1990.
[8] R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, New York: Oxford, (1989)234.
[9] 周世勋著．量子力学教程，北京：高等教育出版社，(1992)21
[10] 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)1
[11] W. Kohn, Density functional, theory, edited by E. K. U. Gross and R. M. Dreizler, New York: Plenum Press, (1995)1256.
[12] P. Ziesche, S. Kurth and J. P. Perew, Comput. Mater. Sci. 11, (1998) 122
[13] 黄美纯，物理学进展，20(3)，(2000)199
[14] H. Thomas, Proc. Camb. Phil. Soc. 23, 542 (1927); E. Fermi, Accad. Naz. Lincei 6, (1927) 602
[15] P. Hohenberg and W. Kohn, Phys. Rev. B 136, (1964) 864
[16] W. Kohn and L. J. Sham, Phys. Rev. A 140, (1965) 1133
[17] M. I. McMahon and R. J. Nelmes, Phys. Rev. Lett. 78, (1997) 3697
[18] J. C. Slater, Phys. Rev. 81, (1951) 385
[19] J. C. Slater, The self-consistent field for molecules and solids, New York: Mcgraw-Hill, (1974)145.
[20] D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); J. Perdew and A. Zunger, Phys. Rev. B 23, (1981)5048
[21] J. P. Perdew and A. Zunger, Phys. Rev. B 23, (1981) 5048
[22] R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, (1989) 689
[23] A. D. Becke, Phys. Rev. A 38, (1988) 3098
[24] J. P. Pcrdew, In Electronic structure of solids, eds. P. Ziesche and H. Eschrig, Berlin: Akademic Verlag, (1991) 11
[25] C. Langreth and J. P. Perdew, Phys. Rev. B 21, (1980) 5469
[26] J. P. Perdew and Y. Wang, Phys. Rev. B 45, (1992) 13244
[27] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. Singh and C. Foilhais, Phys. Rev. B46, (1992) 6671
[28] J. P. Perdew, K. Burke and M. Emzerhof, Phys. Rev. Lett. 77, (1996) 3865
[29] C. Lee, W. Yang and R. C. Parr, Phys. Rev. B 37, (1988) 785
[30] Y. Andersson, D. C. Langreth and B. L. Lundqvist, Phys. Rev. Lett. 76, (1996) 785
[31] W. Kohn, Y. Meir and D. E. Makarov, Phys. Rev. Lett. 80, (1998) 4153
[32] D.R. Hamann, M. Schluter and C. Chiang, Phys. Rev. Lett. 3, (1977) 1494
[33] G. B. Bachelet, D. R. Hamann and M. Schluter, Phys. Rev. B 26, (1982) 4199
[34] D. Vanderbilt, Phys. Rev. B 41, (1990) 7892
[35] 吴自勤，王兵，薄膜生长，北京：科学出版社，(2001)1
[36] J. E. Nye, Physical properties of crystals, Oxford: Clarendon press, (1985) 329
[37] R. M. Wentzcovitch, N. L. Ross and G. D. Price, Phys. Earth Planet. Inter. 90, (1995) 101
[38] C. S. Zha, J. K. Mao and R. J. Hemley, Proc. Natl. Acad. Sci. USA 97, (2000) 13494
[39] M. A. Blanco, E. Francisco and V. Luana, Comput. Phys. Commun. 158, (2004) 7
[40] M. A. Blanco, A. Martin Pendas, E. Francisco, J. M. Recio and R. Franco, J. Molec. Struct. (Theochem.)368, (1996) 245
[41] M. Florez, J. M. Recio, E. Francisco, M. A. Blanco and A. M. Pendas, Phys. Rev. B 66, (2002) 144112
[42] 张吉英，申德，振范希武．基于Be的宽带Ⅱ-Ⅵ族半导体材料及激光二极管研究[J]，光电子·激光．1999，12(6)．584-588
[43] J. P. Poirer, Introduction to the physics of the earth's interior, England: Cambridge University Press, (1991)45.
[44] E. Francisco, J. M. Reio, M. A. Blanco and A. Martin Pendas, J. Phys. Chem. 102, (1998) 1595
[45] E. Francisco, M. A. Blanco and G. Sanjurjo, Phys. Rev. B 63, (2001) 094107
[46] M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045
[47] D. Vanderbilt, Phys. Rev. B 41 (1990) 7892
[48] J. P. Perdew, K. Burke and M. Emzerhof, Phys. Rev. Lett. 77 (1996) 3865
[49] Wang J, Yip S, Phillpot S R and Wolf D., Phys. Rev. B, 52 (1995) 627.
[50] Wallace D C. Thermodynamics of Crystals. New York: Wiley, (1972)587.
[51] Karki B B, Acldand G J and Crain J., J. Phys.: Condens. Matter, 9 (1997)8579.
[52] Barton T H K and Klein M L, Proc. Phys. Soc. 85 (1965) 523.
[53] Zha C S, Mao J K and Hemley R J, Proc. Natl. Acad. Sci. USA, 97 (2000) 13494.
[54] J. S. Lin, A. Qteish, M. C. Payne and V. Heine, Phys. Rev. B 47 (1993) 4174
[55] R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61 (1989) 689
[56] Zha C S, Mao J K and Hemley R J, Proc. Natl. Acad. Sci. USA, 97 (2000) 13494.
[57] M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045
[58] 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 (2000) 895
[59] M. A. Blanco, E. Francisco and V. Luana, Comput. Phys. Commun. 158 (2004) 7
[60] R. M. Wentzcovitch, N. L. Ross and G. D. Price, Phys. Earth Planet. Inter. 90 (1995) 101
[61] C. S. Zha, J. K. Mao and R. J. Hemley, Proc. Natl. Acad. Sci. USA 97 (2000) 13494
[62] Heciri and L. Beldi and S. Drablia andH. Meradji., Computational Materials Science 38 (2007) 609-617
[63] M. Gonza'lez-Di'az, P. Rodri'guez-Herna'ndez, A. Munoz, Phys. Rev. B 55 (1997) 14043.
[64] H. Luo, K. Ghandehari, R. G. Greene, A. L. Ruoff, S. S. Trail, F. J. DiSalvo, Phys. Rev. B 52 (1995) 7O58.
[65] G. P. Srivastava, H. M. Tutuncu, N. Gunhan, Phys. Rev. B 70 (2004)085206.
[66] Hriehliughaus, Diplomaarbeit Forschungszen-trurn Julich, 1997.
[67] A. V. Postnikov, Phys. Rev. B 71 (2005) 115206.
[68] A. Munoz, P. Rodrigues-Hernandez, A. Mujica, Phys. Rev. B 54(1996) 11861.
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