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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

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
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  • 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
    [1]

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    [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

  • [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

  • 引用本文:
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计量
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  • 被引次数: 0
出版历程
  • 收稿日期:  2011-01-20
  • 修回日期:  2011-03-18
  • 刊出日期:  2011-07-15

高压下CaPo弹性性质和热力学性质的第一性原理研究

  • 1. 洛阳师范学院物理与电子信息学院,洛阳 471022

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

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