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First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs

Yu Ben-Hai Liu Mo-Lin Chen Dong

First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs

Yu Ben-Hai, Liu Mo-Lin, Chen Dong
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  • The structural and the elastic properties of the Mg2Si polymorphs are calculated. The calculations are performed by using the plane-wave pseudo-potential method within the framework of first principles. The anti-fluorite structure, the anti-cotunnite structure and the Ni2In-type structure of Mg2Si can retain their mechanical stability in the pressure intervals 07 GPa,7.520.2 GPa and 21.940 GPa, separately. The relationships between pressure and the elastic moduli (elastic constant, bulk modulus, shear modulus, Youngs modulus, Poisson ratio and anisotropy factor) are discussed. The electron density distribution, the density of states, the bond length and the Mulliken population of these polymorphs are systemically investigated. Our results show that the anti-fluorite Mg2Si is a semiconductor and the other two polymorphs are metallic materials. The interaction between Mg 2p, 3s and Si 3p plays a dominant role in the stability of the Mg2Si polymorphs. The strongest interactions in the anti-fluorite Mg2Si and the Ni2In-type Mg2Si are Mg-Mg and Mg-Si interactions, respectively. Our results are concordant with the experimental data and the previous results.
    • Funds:
    [1]

    Li S B, Li X N, Dong C, Jiang X 2010 Acta Phys. Sin. 59 4267 (in Chinese) [李胜斌、李晓娜、董 闯、姜 辛 2010 物理学报 59 4267]

    [2]

    Saravanan R, Robert M C 2009 J. Alloys Compd. 479 26

    [3]
    [4]

    Li C, Wu Y, Li H, Liu X 2009 J. Alloys Compd. 477 212

    [5]
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    [7]

    Baleva M, Zlateva G, Atanassov A, Abrashev M, Goranova E 2005 Phys. Rev. B 72 115330

    [8]

    Xue W H, Yu Y, Zhao Y N, Han H L, Gao T 2009 Comput. Mater. Sci. 45 1025

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    Voggenreiter H F, Homann R 1995 Adv. Mater. Technol. Monitor 2 10

    [11]
    [12]

    Tamura D, Nagai R, Sugimoto K, Udono H, Kikuma I, Tajima H, Ohsugi I J 2007 Thin Solid Films 515 8272

    [13]
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    Zaitsev V K, Fedorov M I, Gurieva E A, Eremin I S, Konstantinov P P, Samunin V Y, Vedernikov M V 2006 Phys. Rev. B 74 045207

    [16]

    Tani J I, Kido H 2008 Intermetallics 16 418

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    Chen Q, Xie Q, Yan W J, Yang C H, Zhao F J 2008 Sci. China G 38 825 (in Chinese) [陈 茜、谢 泉、闫万珺、杨创华、赵凤娟 2008 中国科学G 38 825]

    [20]
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    Kunc K, Loa I, Syassen K 2008 Phys. Rev. B 77 94110

    [22]
    [23]

    Duan Y H, Sorescu D C 2009 Phys. Rev. B 79 014301

    [24]

    Lazicki A, Yoo C S, Evans W J, Pickett W E 2006 Phys. Rev. B 73 184120

    [25]
    [26]

    Kunc K, Loa I, Grzechnik A, Syassen K 2005 Phys. Stat. Sol. B 242 1857

    [27]
    [28]

    Cannon P, Conlin E T 1964 Science 145 487

    [29]
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    [31]

    Hao J, Zou B, Zhu P, Cao C, Li Y, Liu D, Wang K, Lei W, Cui Q, Zou G 2009 Solid State Commun. 149 689

    [32]
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    Liu N N, Song R B, Du D W 2009 Chin. Phys. B 18 1979

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    [35]

    Gerstein B C, Jelinek F J, Habenschuss M, Schickell W D, Mullaly J R, Chung P L 1967 J. Chem. Phys. 47 2109

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    Tani J I, Kido H 2008 Comput. Mater. Sci. 42 531

    [38]
    [39]

    Wang H, Jin H, Chu W, Guo Y 2010 J. Alloys Compd. 499 68

    [40]

    Yu B, Chen D, Tang Q, Wang C, Shi D 2010 J. Phys. Chem. Solids 71 758

    [41]
    [42]
    [43]

    Yu F, Sun J X, Yang W, Tian R G, Ji G F 2010 Solid State Commun. 150 620

    [44]

    Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Corso A D, Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P, Wentzcovitch R M 2009 J. Phys.: Condens. Matter 21 395502

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    Kohn W, Sham L J 1965 Phys. Rev. 140 A1133

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    [49]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [50]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [51]
    [52]
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    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [54]

    Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768

    [55]
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    Jiang Y, Smith J R, Odette G R 2010 Acta Mater. 58 1536

    [58]
    [59]

    Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J, Eriksson O 1998 J. Appl. Phys. 84 4891

    [60]
    [61]

    Hill R 1965 J. Mech. Phys. Sol. 13 213

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    [63]

    Conntable D, Thomas O 2009 Phys. Rev. B 79 094101

    [64]

    Kanoun M B, Goumri-Said S, Reshak A H, Merad A E 2010 Solid State Sci. 12 887

    [65]
    [66]
    [67]

    Madelung O, Landolt-Brnstein 1983 Numerical Data and Functional Relationships in Science and Technology (New Series, Group Ⅲ Vol. 17e) (Berlin: Springer-Verlag Press) pp 163, 432

    [68]
    [69]

    Baranek P, Schamps J, Noiret I 1997 J. Phys. Chem. B 101 9147

    [70]

    Baranek P, Schamps J 1999 J. Phys. Chem. B 103 2601

    [71]
    [72]
    [73]

    Testardil L R 1975 Rev. Mod. Phys. 47 637

    [74]

    Sin'ko G V, Smirnov N V 2002 J. Phys.: Condens. Matter 14 6989

    [75]
    [76]

    Zhu J, Yu J X, Wang Y J, Chen X R, Jing F Q 2008 Chin. Phys. B 17 2216

    [77]
    [78]

    Chung D H, Buessem W R 1968 Anisotropy in Single Crystal Refractory Compound (New York: Plenum)

    [79]
    [80]
    [81]

    Chen D, Chen J D, Zhao L H, Wang C L, Yu B H, Shi D H 2009 Chin. Phys. B 18 738

    [82]
    [83]

    Segall M D, Philip J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

    [84]
    [85]

    Zhou J J, Gao T, Zhang C Y, Zhang Y G 2007 Acta Phys. Sin. 56 2311 (in Chinese) [周晶晶、高 涛、张传瑜、张云光 2007 物理学报 56 2311]

    [86]
    [87]

    Kalarasse F, Bennecer B 2008 J. Phys. Chem. Solids 69 1775

  • [1]

    Li S B, Li X N, Dong C, Jiang X 2010 Acta Phys. Sin. 59 4267 (in Chinese) [李胜斌、李晓娜、董 闯、姜 辛 2010 物理学报 59 4267]

    [2]

    Saravanan R, Robert M C 2009 J. Alloys Compd. 479 26

    [3]
    [4]

    Li C, Wu Y, Li H, Liu X 2009 J. Alloys Compd. 477 212

    [5]
    [6]
    [7]

    Baleva M, Zlateva G, Atanassov A, Abrashev M, Goranova E 2005 Phys. Rev. B 72 115330

    [8]

    Xue W H, Yu Y, Zhao Y N, Han H L, Gao T 2009 Comput. Mater. Sci. 45 1025

    [9]
    [10]

    Voggenreiter H F, Homann R 1995 Adv. Mater. Technol. Monitor 2 10

    [11]
    [12]

    Tamura D, Nagai R, Sugimoto K, Udono H, Kikuma I, Tajima H, Ohsugi I J 2007 Thin Solid Films 515 8272

    [13]
    [14]
    [15]

    Zaitsev V K, Fedorov M I, Gurieva E A, Eremin I S, Konstantinov P P, Samunin V Y, Vedernikov M V 2006 Phys. Rev. B 74 045207

    [16]

    Tani J I, Kido H 2008 Intermetallics 16 418

    [17]
    [18]
    [19]

    Chen Q, Xie Q, Yan W J, Yang C H, Zhao F J 2008 Sci. China G 38 825 (in Chinese) [陈 茜、谢 泉、闫万珺、杨创华、赵凤娟 2008 中国科学G 38 825]

    [20]
    [21]

    Kunc K, Loa I, Syassen K 2008 Phys. Rev. B 77 94110

    [22]
    [23]

    Duan Y H, Sorescu D C 2009 Phys. Rev. B 79 014301

    [24]

    Lazicki A, Yoo C S, Evans W J, Pickett W E 2006 Phys. Rev. B 73 184120

    [25]
    [26]

    Kunc K, Loa I, Grzechnik A, Syassen K 2005 Phys. Stat. Sol. B 242 1857

    [27]
    [28]

    Cannon P, Conlin E T 1964 Science 145 487

    [29]
    [30]
    [31]

    Hao J, Zou B, Zhu P, Cao C, Li Y, Liu D, Wang K, Lei W, Cui Q, Zou G 2009 Solid State Commun. 149 689

    [32]
    [33]

    Liu N N, Song R B, Du D W 2009 Chin. Phys. B 18 1979

    [34]
    [35]

    Gerstein B C, Jelinek F J, Habenschuss M, Schickell W D, Mullaly J R, Chung P L 1967 J. Chem. Phys. 47 2109

    [36]
    [37]

    Tani J I, Kido H 2008 Comput. Mater. Sci. 42 531

    [38]
    [39]

    Wang H, Jin H, Chu W, Guo Y 2010 J. Alloys Compd. 499 68

    [40]

    Yu B, Chen D, Tang Q, Wang C, Shi D 2010 J. Phys. Chem. Solids 71 758

    [41]
    [42]
    [43]

    Yu F, Sun J X, Yang W, Tian R G, Ji G F 2010 Solid State Commun. 150 620

    [44]

    Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Corso A D, Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P, Wentzcovitch R M 2009 J. Phys.: Condens. Matter 21 395502

    [45]
    [46]
    [47]

    Kohn W, Sham L J 1965 Phys. Rev. 140 A1133

    [48]
    [49]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [50]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [51]
    [52]
    [53]

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

    [54]

    Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768

    [55]
    [56]
    [57]

    Jiang Y, Smith J R, Odette G R 2010 Acta Mater. 58 1536

    [58]
    [59]

    Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J, Eriksson O 1998 J. Appl. Phys. 84 4891

    [60]
    [61]

    Hill R 1965 J. Mech. Phys. Sol. 13 213

    [62]
    [63]

    Conntable D, Thomas O 2009 Phys. Rev. B 79 094101

    [64]

    Kanoun M B, Goumri-Said S, Reshak A H, Merad A E 2010 Solid State Sci. 12 887

    [65]
    [66]
    [67]

    Madelung O, Landolt-Brnstein 1983 Numerical Data and Functional Relationships in Science and Technology (New Series, Group Ⅲ Vol. 17e) (Berlin: Springer-Verlag Press) pp 163, 432

    [68]
    [69]

    Baranek P, Schamps J, Noiret I 1997 J. Phys. Chem. B 101 9147

    [70]

    Baranek P, Schamps J 1999 J. Phys. Chem. B 103 2601

    [71]
    [72]
    [73]

    Testardil L R 1975 Rev. Mod. Phys. 47 637

    [74]

    Sin'ko G V, Smirnov N V 2002 J. Phys.: Condens. Matter 14 6989

    [75]
    [76]

    Zhu J, Yu J X, Wang Y J, Chen X R, Jing F Q 2008 Chin. Phys. B 17 2216

    [77]
    [78]

    Chung D H, Buessem W R 1968 Anisotropy in Single Crystal Refractory Compound (New York: Plenum)

    [79]
    [80]
    [81]

    Chen D, Chen J D, Zhao L H, Wang C L, Yu B H, Shi D H 2009 Chin. Phys. B 18 738

    [82]
    [83]

    Segall M D, Philip J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

    [84]
    [85]

    Zhou J J, Gao T, Zhang C Y, Zhang Y G 2007 Acta Phys. Sin. 56 2311 (in Chinese) [周晶晶、高 涛、张传瑜、张云光 2007 物理学报 56 2311]

    [86]
    [87]

    Kalarasse F, Bennecer B 2008 J. Phys. Chem. Solids 69 1775

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  • Received Date:  24 October 2010
  • Accepted Date:  14 February 2011
  • Published Online:  15 August 2011

First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs

  • 1. College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

Abstract: The structural and the elastic properties of the Mg2Si polymorphs are calculated. The calculations are performed by using the plane-wave pseudo-potential method within the framework of first principles. The anti-fluorite structure, the anti-cotunnite structure and the Ni2In-type structure of Mg2Si can retain their mechanical stability in the pressure intervals 07 GPa,7.520.2 GPa and 21.940 GPa, separately. The relationships between pressure and the elastic moduli (elastic constant, bulk modulus, shear modulus, Youngs modulus, Poisson ratio and anisotropy factor) are discussed. The electron density distribution, the density of states, the bond length and the Mulliken population of these polymorphs are systemically investigated. Our results show that the anti-fluorite Mg2Si is a semiconductor and the other two polymorphs are metallic materials. The interaction between Mg 2p, 3s and Si 3p plays a dominant role in the stability of the Mg2Si polymorphs. The strongest interactions in the anti-fluorite Mg2Si and the Ni2In-type Mg2Si are Mg-Mg and Mg-Si interactions, respectively. Our results are concordant with the experimental data and the previous results.

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