| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic, Vibrational, and Superconducting Properties of High-Pressure Metallic SiH4: ab initio Calculations |
| YAN Yan1,2, GONG Jie3, ZONG Zhan-Guo1,2 |
| 1School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 1300222Applied Physics Institute, Changchun University, Changchun 1300223Institute of Science and Engineering, China Jiliang University, Hangzhou 310018 |
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| Cite this article: |
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YAN Yan, GONG Jie, ZONG Zhan-Guo 2010 Chin. Phys. Lett. 27 017401 |
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Abstract We extensively explore the experimentally proposed metallic structure of hcp P63 for the hydrogen rich compound, SiH4. It is found that the lattice dynamic of this structure is severely unstable. By freezing the soften mode, an orthorhombic Pbcn structure is discovered to be dynamically stable up to 226GPa. Within the conventional BCS theory, the calculated critical temperature Tc within the proposed Pbcn structure is 16.5K at 188GPa, in good agreement with the experimental result (17.5K). Thus, we propose that the current predicted orthorhombic phase is a better candidate for the metallic phase of SiH4.
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| Keywords:
74.70.Ad
74.10.+v
74.62.Fj
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Received: 22 June 2009
Published: 30 December 2009
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| PACS: |
74.70.Ad
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(Metals; alloys and binary compounds)
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74.10.+v
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(Occurrence, potential candidates)
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74.62.Fj
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(Effects of pressure)
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[1] Wigner E and Huntington H B 1935 J. Chem. Phys. 3 764
[2] Ginzburg V L 2004 Rev. Mod. Phys. 76 981
[3] Ashcroft N W 1968 Phys. Rev. Lett. 21 1748
[4] Brovman E G, Kagan Y and Kholas A 1972 Sov. Phys.JETP 35 783
[5] Loubeyre P, Occelli F and LeToullec R 2002 Nature 416 613
[6] Mao H and Hemley R J 1994 Rev. Mod. Phys. 66671
[7] Nellis W J 2006 Rep. Prog. Phys 69 1479
[8] Zhang L J, Niu Y L, Li Q, Cui T, Wang Y, Ma Y M, He Z andZou G T 2007 Solid State Commun. 141 610
[9] Maksimov E G, and Savrasov D Y 2001 Solid StateCommun. 119 569
[10] Johnson K A and Ashcroft N W 2000 Nature 403632
[11] St\"adele M and Martin R M 2000 Phys. Rev. Lett. 84 6070
[12] Ashcroft N W 2004 Phys. Rev. Lett. 92 187002
[13] Feng J, Grochala W, Jaron T, Hoffmann R, Bergara A andAshcroft N W 2006 Phys. Rev. Lett. 96 17006
[14] Pickard C J and Needs R J 2006 Phys. Rev. Lett. 97 45504
[15] Tse J S, Yao Y S and Tanaka K 2007 Phys. Rev. Lett. 98 117004
[16] Yao Y S, Tse J S, Ma Y M and Tanaka K 2007 Eur.Phys. Lett. 78 37003
[17] Gao G Y, Oganov A R, Bergara A, Martinez-Canales M, CuiT, Iitaka T, Ma Y M and Zou G T 2008 Phys. Rev. Lett. 101 107002
[18] Eremets M I, Trojan I A, Medvedev S A, Tse J S and Yao YS 2008 Science 319 1506
[19] Klotz S, Besson J M, Braden M, Karch K, Pavone P, StrauchD and Marshall W G 1997 Phys. Rev. Lett. 79 1313
[20] Li Y, Ma Y M, Cui T, Yan Y M and Zou G T 2008 Appl.Phys. Lett. 92 101907
[21] Li Y, Zhang L J, Cui T, Ma Y M, Zou G T and Klug D D 2006 Phys. Rev. B 74 54102
[22] Ma Y M, Tse J S and Klug D D 2003 Phys. Rev. B 67 140301
[23] Yan Y, J. Zhang J Y, Cui T, Li Y, Ma Y M, Gong J, Zong ZG and Zou G T 2008 Eur. Phys. J B 61 397
[24] Ma Y M, Tse J S and Klug D D 2004 Phys. Rev. B 69
[25] Li Z W, Xu Y, Gao G Y, Cui T and Ma Y M 2009 Phys.Rev. B 79 193201
[26] Li Y, Zhang L J, Cui T, Li Y W, Ma Y M, He Z and Zou G T2007 J. Phys.: Condens. Matter 19 425217
[27] Li Y, Zhang L J, Cui T, Li Y W, Wang Y, Ma Y M and Zou GT 2008 J. Phys.: Condens. Matter 20 195218
[28] Wang Y Q, Yuan L F and Yang J L 2008 Chin. Phys.Lett. 25 3036
[29] Xie Y, Ma Y M, Cui T, Li Y, Qiu J and Zou G T 2008 New J. Phys. 10 063022
[30] Xie Y, Tse J S, Cui T, Oganov A R, He Z, Ma Y and Zou G2007 Phys. Rev. B 75 64102
[31] Li Y, Zhang L J, Cui T, Liu Y H, Ma Y M and Zou G T 2007 Chin. Phys. Lett. 24 1668
[32] Zhang L J, Wang Y, Cui T, Li Y, He Z, Ma Y M and Zou G T2007 Phys. Rev. B 75 144109
[33] Hohenberg P and Kohn W 1964 Phys. Rev. 136864
[34] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[35] Baroni S, Corso A D, Gironcoli S D, Giannozzi P,Cavazzoni C, Ballabio G, Scandolo S, Chiarotti G, Focher P,Pasquarello A, Laasonen K, Trave A, Car R, Marzari N and Kokalj A(Quantum-ESPRESSO http://www.pwscf.org).
[36] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865
[37] Vanderbilt D 1990 Phys. Rev. B 41 7892
[38] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[39] Baroni S, Giannozzi Pand Testa A 1987 Phys. Rev.Lett. 58 1861
[40] Giannozzi P, Gironcoli S D, Pavone P and Baroni S 1991 Phys. Rev. B 43 7231
[41] Nagao K, Takezawa Tand Nagara H 1999 Phys. Rev. B 59 13741
[42] Allen P B 1972 Phys. Rev. B 6 2577
[43] McMillan W L 1968 Phys. Rev. 167 331 |
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