Elastic and thermodynamic properties of CaPo under pressure via first-principles calculations

Li Xiao-Feng; Liu Zhong-Li; Peng Wei-Min; Zhao A-Ke

doi:10.7498/aps.60.076501

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:

Authors and contacts

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

References

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[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
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Cited By

[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 物理学报 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 物理学报 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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Vol. 60, Issue 7 - 2011-04-05

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