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

[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

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 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

[1]	Fan Jun-Yu, Gao Nan, Wang Peng-Ju, Su Yan. Intermolecular interactions and thermodynamic properties of LLM-105. Acta Physica Sinica, 2024, 73(4): 046501. doi: 10.7498/aps.73.20231696
[2]	Hu Min-Li, Fang Fan, Fan Qun-Chao, Fan Zhi-Xiang, Li Hui-Dong, Fu Jia, Xie Feng. Theoretical study on macroscopic thermodynamic properties of NO⁺ ion system. Acta Physica Sinica, 2023, 72(16): 165101. doi: 10.7498/aps.72.20230541
[3]	Zhu Cheng, Chen Xian-Hui, Wang Cheng, Song Ming, Xia Wei-Dong. Calculation of thermodynamic properties and transport coefficients of Ar-C-Si plasma. Acta Physica Sinica, 2023, 72(12): 125202. doi: 10.7498/aps.72.20222390
[4]	Jian Jun, Lei Jiao, Fan Qun-Chao, Fan Zhi-Xiang, Ma Jie, Fu Jia, Li Hui-Dong, Xu Yong-Gen. Theoretical study on thermodynamic properties of NO gas. Acta Physica Sinica, 2020, 69(5): 053301. doi: 10.7498/aps.69.20191723
[5]	Wu Ruo-Xi, Liu Dai-Jun, Yu Yang, Yang Tao. First-principles investigations on structure and thermodynamic properties of CaS under high pressures. Acta Physica Sinica, 2016, 65(2): 027101. doi: 10.7498/aps.65.027101
[6]	Li He-Ling, Wang Juan-Juan, Yang Bin, Shen Hong-Jun. Investigation of thermodynamic properties of weakly interacting Fermi gas in weakly magnetic field by using the N-E-V distribution and pseudopotential method. Acta Physica Sinica, 2015, 64(4): 040501. doi: 10.7498/aps.64.040501
[7]	Wang Jin-Rong, Zhu Jun, Hao Yan-Jun, Ji Guang-Fu, Xiang Gang, Zou Yang-Chun. First-principles study of the structural, elastic and electronic properties of RhB under high pressure. Acta Physica Sinica, 2014, 63(18): 186401. doi: 10.7498/aps.63.186401
[8]	Zhao Li-Kai, Zhao Er-Jun, Wu Zhi-Jian. First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides. Acta Physica Sinica, 2013, 62(4): 046201. doi: 10.7498/aps.62.046201
[9]	Yan Xiao-Zhen, Kuang Xiao-Yu, Mao Ai-Jie, Kuang Fang-Guang, Wang Zhen-Hua, Sheng Xiao-Wei. First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure. Acta Physica Sinica, 2013, 62(10): 107402. doi: 10.7498/aps.62.107402
[10]	Zhou Ping, Wang Xin-Qiang, Zhou Mu, Xia Chuan-Hui, Shi Ling-Na, Hu Cheng-Hua. First-principles study of pressure induced phase transition, electronic structure and elastic properties of CdS. Acta Physica Sinica, 2013, 62(8): 087104. doi: 10.7498/aps.62.087104
[11]	Zhang Wei, Chen Wen-Zhou, Wang Jun-Fei, Zhang Xiao-Dong, Jiang Zhen-Yi. Ab initio calculation of phase transitions, elastic, and thermodynamic properties of MnPd alloys. Acta Physica Sinica, 2012, 61(24): 246201. doi: 10.7498/aps.61.246201
[12]	Wang Bin, Liu Ying, Ye Jin-Wen. First-principle calculations of elastic, electronic and thermodynamic properties of TiC under high pressure. Acta Physica Sinica, 2012, 61(18): 186501. doi: 10.7498/aps.61.186501
[13]	Men Fu-Dian, Wang Bing-Fu, He Xiao-Gang, Wei Qun-Mei. Thermodynamic properties of a weakly interacting Fermi gas in a strong magnetic field. Acta Physica Sinica, 2011, 60(8): 080501. doi: 10.7498/aps.60.080501
[14]	Li Shi-Na, Liu Yong. First-principles calculation of elastic and thermodynamic properties of copper nitride. Acta Physica Sinica, 2010, 59(10): 6882-6888. doi: 10.7498/aps.59.6882
[15]	Chen Yi, Shen Jiang. Structural and thermodynamic properties of Fe based compounds with NaZn13-type. Acta Physica Sinica, 2009, 58(13): 141-S145. doi: 10.7498/aps.58.141
[16]	Wang Hai-Yan, Cui Hong-Bao, Li Chang-Yun, Li Xu-Sheng, Wang Kuang-Fei. First-principles studies of the phase transition and thermodynamic properties of AlAs. Acta Physica Sinica, 2009, 58(8): 5598-5603. doi: 10.7498/aps.58.5598
[17]	Song Hai-Feng, Liu Hai-Feng. Theoretical study of thermodynamic properties of metal Be. Acta Physica Sinica, 2007, 56(5): 2833-2837. doi: 10.7498/aps.56.2833
[18]	Men Fu-Dian. Thermodynamic properties of a weakly interacting Fermi gas in weak magnetic field. Acta Physica Sinica, 2006, 55(4): 1622-1627. doi: 10.7498/aps.55.1622
[19]	Su Guo-Zhen, Chen Li-Xuan. Thermodynamic properties of a weakly interacting Fermi gas. Acta Physica Sinica, 2004, 53(4): 984-990. doi: 10.7498/aps.53.984
[20]	Zhang Ya-Nan, Yan Shi-Lei. Thermodynamic properties of random transverse mixed Ising spin system with cryst al field. Acta Physica Sinica, 2003, 52(11): 2890-2895. doi: 10.7498/aps.52.2890

Catalog

Vol. 60, Issue 7 - 2011-04-05

Metrics

Abstract views: 8500
PDF Downloads: 741
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板