Negative Thermal Expansion of GaFe(CN)_6 and Effect of Na Insertion by First-Principles Calculations

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英文篇名：Negative Thermal Expansion of GaFe(CN)_6 and Effect of Na Insertion by First-Principles Calculations 作者：李蒙 ; 李媛 ; 王春艳 ; 孙强 英文作者：Meng Li;Yuan Li;Chun-Yan Wang;Qiang Sun;International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering,Zhengzhou University; 中文刊名：WLKB 英文刊名：中国物理快报(英文版) 机构：International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering,Zhengzhou University; 出版日期：2019-06-03 出版单位：Chinese Physics Letters 年：2019 期：v.36 基金：Supported by the National Natural Science Foundation of China under Grant Nos 11874328 and 11372283 语种：英文; 页：WLKB201906010 页数：4 CN：06 ISSN：11-1959/O4 分类号：43-46

摘要

We study the negative thermal expansion(NTE) properties and effect of Na insertion on the NTE of the framework material GaFe(CN)_6 by first-principles calculations based on density functional theory within the quasi-harmonic approximation. The calculated results show that the material exhibits NTE due to the low transverse vibrational modes of the CN groups. The modes demonstrate larger negative values of the mode Grüneisen parameters. Once Na is introduced in the framework of the material, it prefers to locate at the center of the quadrates of the framework material and binds to the four N anions nearby. As a consequence, the transverse vibrational mode of the CN group is clearly hindered and the NTE of the material is weakened. Our theoretical calculations have clarified the mechanisms of NTE and the effect of the guest Na on the NTE of the framework material.
        We study the negative thermal expansion(NTE) properties and effect of Na insertion on the NTE of the framework material GaFe(CN)_6 by first-principles calculations based on density functional theory within the quasi-harmonic approximation. The calculated results show that the material exhibits NTE due to the low transverse vibrational modes of the CN groups. The modes demonstrate larger negative values of the mode Grüneisen parameters. Once Na is introduced in the framework of the material, it prefers to locate at the center of the quadrates of the framework material and binds to the four N anions nearby. As a consequence, the transverse vibrational mode of the CN group is clearly hindered and the NTE of the material is weakened. Our theoretical calculations have clarified the mechanisms of NTE and the effect of the guest Na on the NTE of the framework material.

引文

[1] Mary T A et al 1996 Science 272 90
    [2] Chen J et al 2010 Physics 691 698(in Chinese)
    [3] Mohn P 1999 Nature 400 18
    [4] Attfield J P 2011 Nature 480 465
    [5] Dove M T and Fang H 2016 Rep. Prog. Phys. 79 066503
    [6] Dubbeldam D et al 2007 Angew. Chem. Int. Ed. 46 4496
    [7] Salvador J R et al 2003 Nature 425 702
    [8] Arvanitidis J et al 2003 Nature 425 599
    [9] Takenaka K and Takagi H 2005 Appl. Phys. Lett. 87 261902
    [10] Hao Y et al 2001 Appl. Phys. Lett. 78 3277
    [11] Li W H et al 2002 Phys. Rev. Lett. 89 135504
    [12] Zakharchenko K V et al 2009 Phys. Rev. Lett. 102 046808
    [13] Evans J S O et al 1997 J. Solid State Chem. 133 580
    [14] Mary T A and Sleight A W 1999 J. Mater. Res. 14 912
    [15] Mittal R and Chaplot S L 1999 Phys. Rev. B 60 7234
    [16] Tallentire S E, Child F, Fall I et al 2013 J. Am. Chem. Soc.135 12849
    [17] Greve B K et al 2010 J. Am. Chem. Soc. 132 15496
    [18] Chen J et al 2017 Nat. Commun. 8 14441
    [19] Hu L et al 2016 J. Am. Chem. Soc. 138 8320
    [20] Goodwin A L and Kepert C J 2005 Phys. Rev. B 71 140301
    [21] Chapman K W et al 2006 J. Am. Chem. Soc. 128 7009
    [22] Margadonna S et al 2004 J. Am. Chem. Soc. 126 15390
    [23] Goodwin A L et al 2005 J. Am. Chem. Soc. 127 17980
    [24] Goodwin A L et al 2008 Science 319 794
    [25] Duyker S G et al 2013 Angew. Chem. 125 5374
    [26] Gao Q L et al 2017 Angew. Chem. Int. Ed. 56 9023
    [27] Han S S and Goddard W A 2007 J. Phys. Chem. C 11115185
    [28] Grobler I et al 2013 J. Am. Chem. Soc. 135 6411
    [29] Zhou H L et al 2015 Nat. Commun. 6 6917
    [30] Ohkoshi S et al 2007 Angew. Chem. 119 3302
    [31] Kaye S S and Long J R 2005 J. Am. Chem. Soc. 127 6506
    [32] Gao Q L et al 2018 Inorg. Chem. Front. 5 438
    [33] Patra C R 2016 Theranostics. Nanomed. 11 569
    [34] Gao Q L et al 2018 Inorg. Chem. 57 10918
    [35] Gao Q L et al 2018 Inorg. Chem. 57 14027
    [36] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
    [37] Kresse G 1999 Phys. Rev. B 59 1758
    [38] John K B et al 1996 Phys. Rev. Lett. 77 3865
    [39] Togo A et al 2008 Phys. Rev. B 78 134106
    [40] Wang L et al 2014 Mater. Chem. Phys. 148 214
    [41] Wang Z et al 2013 J. Appl. Phys. 114 063508
    [42] Chang D et al 2016 Phys. Chem. Chem. Phys. 18 14503
    [43] Chang D et al 2017 Phys. Rev. B 95 104101
    [44] Chang D et al 2017 Phys. Chem. Chem. Phys. 19 2067
    [45] Souvatzis P and Eriksson O 2008 Phys. Rev. B 77 024110