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Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles

Li Xue-Mei Han Hui-Lei He Guang-Pu

Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles

Li Xue-Mei, Han Hui-Lei, He Guang-Pu
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  • 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.
    • Funds:
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    Chen P, Xiong Z, Luo J, Lin J, Tan K L 2002 Nature 420 302

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    Chen P, Xiong Z, Luo J, Lin J, Tan K L 2003 J. Phys. Chem. B 107 10967

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    Ichikawa T, Isobe S, Hanada N, Fujii H 2004 J. Alloys Compd. 365 271

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    Nakamori Y, Orimo S 2004 J. Alloys Compd. 370 271

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    Nakamori Y, Orimo S 2004 Mater. Sci. Eng. B 108 48

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    Orimo S, Nakamori Y, Kitahara G, Miwa K, Ohba N, Noritake T, Towata S 2004 Appl. Phys. A 79 1765

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    Juza R, Opp K 1951 Z. Anorg. Allg. Chem. 266 313

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    Jacobs H, Juza R 1972 Z. Anorg. Allg. Chem. 391 271

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    Herbst J F, Hector L G 2005 Phys. Rev. B 72 125120

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    Yang J B, Zhou X D, Cai Q, James W J, Yelon W B 2006 Appl. Phys. Lett. 88 041914

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    Tsumuraya T, Shishidou T, Oguchi T 2007 J. Alloys Compd. 446447 323

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    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

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    Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

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    Gonze X 1996 Phys. Rev. B 54 4383

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    Goedecker S, Teter M, Hutter J 1996 Phys. Rev. B 54 1703

    [30]

    Troullier N, Martins J L 1991 Phys. Rev. B 43 1993

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    [32]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

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    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 物理学报 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 物理学报 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

  • [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 物理学报 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 物理学报 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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  • Received Date:  27 September 2010
  • Accepted Date:  30 November 2010
  • Published Online:  15 August 2011

Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles

  • 1. School of Physics and Electronic Engineering, Leshan Normal University, Leshan 614000, China;
  • 2. School of Mathematics, Sichuan University, Chengdu 610064, China

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.

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