LiNH2 的晶格动力学、介电性质和热力学性质第一性原理研究

李雪梅; 韩会磊; 何光普

doi:10.7498/aps.60.087104

摘要

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论计算了LiNH2的晶格动力学、介电性质和热力学性质,得到了布里渊区高对称方向上的声子色散曲线和相应的声子态密度,分析了 LiNH2的红外和拉曼活性声子频率,同时给出它的介电张量和玻恩有效电荷张量. 研究表明,LiNH2存在小的各向异性,计算所得结果与实验值和其他理论值符合较好.最后,利用得到的声子态密度进一步预测了LiNH2的热力学性质

关键词:

Abstract

The lattice dynamical, dielectric properties and thermodynamic properties of LiNH2 are investigated by first principles calculations. Based on the density functional perturbation theory within the framework of linear response theory, the phonon dispersion curves and the phonon density of phonon states throughout the Brillouin zone are obtained. The calculated frequencies of the Raman active and infrared active modes are compared with previous experimental and theoretical results, and Born effective charge tensor as well as electronic dielectric permittivity tensor is presented. We find that the Born effective charge tensor of LiNH2 has quite small anisotropy. These calculated results are in good agreement with available experimental and theoretical values. Furthermore, the thermodynamic functions are predicted using the phonon density of states.

Keywords:

作者及机构信息

1.
乐山师范学院物理与电子工程学院,乐山 614000;

2.
四川大学数学学院,成都 610064

基金项目: 四川省教育厅自然科学基金重点项目(批准号: 10ZA030)和乐山师范学院科研基金(批准号: Z1019)资助的课题.

Authors and contacts

1.
School of Physics and Electronic Engineering, Leshan Normal University, Leshan 614000, China;

2.
School of Mathematics, Sichuan University, Chengdu 610064, China

参考文献

[1]	Chen P, Xiong Z, Luo J, Lin J, Tan K L 2002 Nature 420 302
[2]	Chen P, Xiong Z, Luo J, Lin J, Tan K L 2003 J. Phys. Chem. B 107 10967
[3]
[4]	Ichikawa T, Isobe S, Hanada N, Fujii H 2004 J. Alloys Compd. 365 271
[5]
[6]	Nakamori Y, Orimo S 2004 J. Alloys Compd. 370 271
[7]
[8]	Nakamori Y, Orimo S 2004 Mater. Sci. Eng. B 108 48
[9]
[10]
[11]	Orimo S, Nakamori Y, Kitahara G, Miwa K, Ohba N, Noritake T, Towata S 2004 Appl. Phys. A 79 1765
[12]
[13]	Juza R, Opp K 1951 Z. Anorg. Allg. Chem. 266 313
[14]	Jacobs H, Juza R 1972 Z. Anorg. Allg. Chem. 391 271
[15]
[16]	Herbst J F, Hector L G 2005 Phys. Rev. B 72 125120
[17]
[18]	Yang J B, Zhou X D, Cai Q, James W J, Yelon W B 2006 Appl. Phys. Lett. 88 041914
[19]
[20]	Tsumuraya T, Shishidou T, Oguchi T 2007 J. Alloys Compd. 446447 323
[21]
[22]
[23]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C, 2002 Comput. Mater. Sci. 25 478
[24]
[25]	Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[26]
[27]	Gonze X 1996 Phys. Rev. B 54 4383
[28]
[29]	Goedecker S, Teter M, Hutter J 1996 Phys. Rev. B 54 1703
[30]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[31]
[32]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[33]
[34]
[35]	Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P 2001 Rev. Mod. Phys. 73 515
[36]	Gonze X, Lee C 1997 Phys. Rev. B 55 10355
[37]
[38]	Zhu Y T, Yang C L, Wang M S,Dong Y M 2008 Acta Phys. Sin. 57 1048(in Chinese)[朱应涛、杨传路、王美山、董永绵 2008 57 1048]
[39]
[40]	Miwa K, Ohba N, Towata S 2005 Phys. Rev. B 71 195109
[41]
[42]
[43]	Song Y, Guo Z X 2006 Phys. Rev. B 74 195120
[44]
[45]	Born M, Huang K 1954 Dynamical Theory of Crystal Lattices(Oxford: Oxford University Press) p121
[46]	Kojima Y, Kawai Y 2004 Chem. Commun. (9) 2210
[47]
[48]
[49]	Yu D L, Chen Y H, Cao Y J, Zhang C R 2010 Acta Phys. Sin. 59 1991(in Chinese)[于大龙、陈玉红、曹一杰、张材荣 2010 59 1991]
[50]	Aulbur W G, Jonsson L, Wilkins J W 2000 Solid State Phys. 54 1
[51]
[52]
[53]	Bohger J P O, Eman R R, Jacobs H 1995 J. Mol. Struct. 348 325
[54]	Philip A C, Paul A A, James W P 2007 J. Alloys Compd. 446447 350
[55]
[56]
[57]	Nibbler J W, Pimentel G C 1965 Spectrochim. Acta 21 877
[58]	Chen Y H 2008 Ph. D. Dissertation (Lanzhou: Lanzhou University of Technology) (in Chinese) [陈玉红 2008 博士学位论文 (兰州: 兰州理工大学)]
[59]
[60]	Lee C, Gonze X 1995 Phys. Rev. B 51 8610
[61]
[62]
[63]	Siegel D J, Wolverton C, Ozoli V 2007 Phys. Rev. B 75 014101

施引文献

[1]	Chen P, Xiong Z, Luo J, Lin J, Tan K L 2002 Nature 420 302
[2]	Chen P, Xiong Z, Luo J, Lin J, Tan K L 2003 J. Phys. Chem. B 107 10967
[3]
[4]	Ichikawa T, Isobe S, Hanada N, Fujii H 2004 J. Alloys Compd. 365 271
[5]
[6]	Nakamori Y, Orimo S 2004 J. Alloys Compd. 370 271
[7]
[8]	Nakamori Y, Orimo S 2004 Mater. Sci. Eng. B 108 48
[9]
[10]
[11]	Orimo S, Nakamori Y, Kitahara G, Miwa K, Ohba N, Noritake T, Towata S 2004 Appl. Phys. A 79 1765
[12]
[13]	Juza R, Opp K 1951 Z. Anorg. Allg. Chem. 266 313
[14]	Jacobs H, Juza R 1972 Z. Anorg. Allg. Chem. 391 271
[15]
[16]	Herbst J F, Hector L G 2005 Phys. Rev. B 72 125120
[17]
[18]	Yang J B, Zhou X D, Cai Q, James W J, Yelon W B 2006 Appl. Phys. Lett. 88 041914
[19]
[20]	Tsumuraya T, Shishidou T, Oguchi T 2007 J. Alloys Compd. 446447 323
[21]
[22]
[23]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C, 2002 Comput. Mater. Sci. 25 478
[24]
[25]	Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[26]
[27]	Gonze X 1996 Phys. Rev. B 54 4383
[28]
[29]	Goedecker S, Teter M, Hutter J 1996 Phys. Rev. B 54 1703
[30]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[31]
[32]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[33]
[34]
[35]	Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P 2001 Rev. Mod. Phys. 73 515
[36]	Gonze X, Lee C 1997 Phys. Rev. B 55 10355
[37]
[38]	Zhu Y T, Yang C L, Wang M S,Dong Y M 2008 Acta Phys. Sin. 57 1048(in Chinese)[朱应涛、杨传路、王美山、董永绵 2008 57 1048]
[39]
[40]	Miwa K, Ohba N, Towata S 2005 Phys. Rev. B 71 195109
[41]
[42]
[43]	Song Y, Guo Z X 2006 Phys. Rev. B 74 195120
[44]
[45]	Born M, Huang K 1954 Dynamical Theory of Crystal Lattices(Oxford: Oxford University Press) p121
[46]	Kojima Y, Kawai Y 2004 Chem. Commun. (9) 2210
[47]
[48]
[49]	Yu D L, Chen Y H, Cao Y J, Zhang C R 2010 Acta Phys. Sin. 59 1991(in Chinese)[于大龙、陈玉红、曹一杰、张材荣 2010 59 1991]
[50]	Aulbur W G, Jonsson L, Wilkins J W 2000 Solid State Phys. 54 1
[51]
[52]
[53]	Bohger J P O, Eman R R, Jacobs H 1995 J. Mol. Struct. 348 325
[54]	Philip A C, Paul A A, James W P 2007 J. Alloys Compd. 446447 350
[55]
[56]
[57]	Nibbler J W, Pimentel G C 1965 Spectrochim. Acta 21 877
[58]	Chen Y H 2008 Ph. D. Dissertation (Lanzhou: Lanzhou University of Technology) (in Chinese) [陈玉红 2008 博士学位论文 (兰州: 兰州理工大学)]
[59]
[60]	Lee C, Gonze X 1995 Phys. Rev. B 51 8610
[61]
[62]
[63]	Siegel D J, Wolverton C, Ozoli V 2007 Phys. Rev. B 75 014101

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