高压下CaPo弹性性质和热力学性质的第一性原理研究

李晓凤; 刘中利; 彭卫民; 赵阿可

doi:10.7498/aps.60.076501

摘要

利用密度泛函理论的平面波赝势方法预测研究了CaPo从岩盐结构(B1结构)到氯化铯结构(B2结构)的相变以及B1结构CaPo高压下的弹性性质以及热力学性质等.通过等焓原理发现B1→B2的相变压力为22.8GPa. 同时计算了B1结构CaPo高压下的弹性常数以及剪切模量、杨氏模量等相关弹性参数,结果发现当压力超过20GPa时,B1结构CaPo开始不稳定了,这和等焓原理所得结果相符合. 最后通过Debye模型成功获取了B1结构C

关键词:

相变 /
弹性性质 /
热力学性质 /
CaPo

Abstract

We investigate the phase transition pressure, elastic and thermodynamic properties of CaPo by the first-principles plane wave pseudo-potential method in the framework of density functional theory. By the isoenthalpy principle, the phase transition pressure from B1 structure to B2 structure is found to be about 22.8GPa. From the high pressure elastic constants obtained, we find that the B1 structure CaPo is unstable when the applied pressure is larger than 20 GPa, which is in good agreement with the results from the isoenthalpy principle. Moreover, the thermodynamic properties of pressure and temperature of B1 structure CaPo(including specific heat capacity, the Debye temperature, thermal expansion and Grüneisen parameter) are also successfully obtained.

Keywords:

作者及机构信息

1.
洛阳师范学院物理与电子信息学院,洛阳 471022

Authors and contacts

1.
College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China

参考文献

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施引文献

[1]	Heng K L, Chua S J, Wu P 2000 Chem. Mat. 12 1648
[2]	Haase M A, Qiu J, DePuydt J M, Cheng H 1991 Appl. Phys.Lett. 59 1272
[3]	Mitchell D W, Das T P, Potzel W, Kalvius G M, Karzel H, Schiessl W, Steiner M, Kfferlein M 1993 Phys.Rev. B 48 16449
[4]	Colletti L P, Flowers B H, and Stickney J L 1998 J. Electrochem.Soc. 145 1442
[5]	Legge M, Bacher G, Bacher S, Forchel A, Lugauer H J, Waag A, Landwehr G 2000 IEEE Photonics Technol. Lett. 12 236
[6]	Okada H, Koyama K, Hedo M, Uwatoko Y, Watanabe K 2008 Physica B 403 1612
[7]	Mishra V, Chaturvedi S 2007 Physica B 393 278
[8]	Kalarasse F, Bennecer B 2008 J. Phys. Chem. Solid 69 1775
[9]	Biswas K, Muthu D V S, Sood A K, Kruger M B, Chen B, Rao C N R 2007 J. Phys.:Condens. Matt. 19 436214
[10]	Hao J H , Wu Z Q, Wang Z, Jin Q H, Li B H, Ding D T 2009 Physica B 404 3671
[11]	Cervantes P, Quentin W, Cté M, Rohlfing M, Cohen M L, Louie S G 1998 Phys. Rev. B 58 9793
[12]	Luo H, Greene R G, Handehari K G, Li T, Ruoff A L 1994 Phys. Rev. B 50 16232
[13]	Zimmer H G, Winzen H, Sayassen K 1985 Phys. Rev. B 32 4066
[14]	Charifi Z, Baaziz H, Hassan F E H, Bouarissa N 2005 J. Phys.: Condens. Matt. 17 4083
[15]	Khachai H, Khenata R, Haddou A, Bouhemadou A, Boukortt A, Soudini B,Boukabrine F, Abid H 2009 Physics Procedia 2 921
[16]	Cortona P, Masri P 1998 J. Phys.: Condens. Matt. 10 8947
[17]	Marinelli F, Lichanot A 2003 Chem. Phys. Lett. 367 430
[18]	Straub G K, Harrison W A 1989 Phys. Rev. B 39 10325
[19]	Witteman W G, Giorgi A L, Vier D T 1960 J. Phys.Chem. 64 434
[20]	Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev.Mod. Phys. 64 1045
[21]	Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V,Nobes R H 2000 Int. J. Quantum Chem. 77 895
[22]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[23]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[24]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[25]	Fast L, Wills J M, Johansson B, Eriksson O 1995 Phys. Rev. B 51 17431
[26]	Zha C S, Mao H K, Hemley R J 2000 Proc. Natl. Acad. Sci. USA 97 13494
[27]	Sinko G V, Smirnow N A 2002 J. Phys.: Condens. Matt. 14 6989
[28]	Kanoun M B, Merad A E, Cibert J, Aourag H, Merad G 2004 J. Alloys Compound. 366 86
[29]	Merad A E, Aourag H, Khalifa B, Mathieu C, Merad G 2001 Superlatt. Microstruct. 30 241
[30]	Blanco M A, Francisco E, Luaa V. 2004 Comput. Phys. Commun. 158 57
[31]	Francisco E, Blanco M A, Sanjurjo G 2001 Phys. Rev. B 63 094107
[32]	Flórez M, Recio J M, Francisco E, Blanco M A, Pendás A M 2002 Phy. Rev. B 66 144112
[33]	Li X F, Peng W M, Shen X M, Ji G F, Zhao F 2009 Acta Phys. Sin. 58 2660(in Chinese)[李晓凤、彭卫民、申筱濛、姬广富、赵峰 2009 58 2660]
[34]	Wang H Y, Cui H B, Li C Y, Li X S, Wang K F 2009 Acta Phys. Sin. 58 5598(in Chinese)[王海燕、崔红保、历长云、李旭升、王狂飞 2009 58 5598]
[35]	Li X F, Chen X R, Meng C M, Ji G F 2006 Solid State Commun. 139 197
[36]	Hao Y J, Cheng Y, Wang Y J, Chen X R 2007 Chin. Phys. 16 217
[37]	Zhou X L, Liu K, Chen X R, Zhu J 2006 Chin. Phys.15 3014
[38]	Cheng Y, Lu L Y, Jia O H, Chen X R 2008 Chin.Phys. B 17 1355
[39]	Murnaghan F D 1994 Proc. Natl. Acad. Sci. USA 30 244
[40]	Bouhemadou A, Khenata R, Zegrar F, Sahnoun M, Baltache H, Reshak A H 2006 Comput. Materials Science 38 263

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