CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3: An ab-initio study |
M. A. Hadia, M. A. Alamb, M. Roknuzzamanc, M. T. Nasira, A. K. M. A. Islama d, S. H. Naqiba |
a Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh; b Department of Physics, Rajshahi University of Engineering and Technology, Rajshahi-6204, Bangladesh; c Department of Physics, Jessore University of Science and Technology, Jessore-7408, Bangladesh; d International Islamic University Chittagong, 154/A College road, Chittagong, Bangladesh |
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Abstract The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, are calculated using an ab-initio technique. We adopt the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented by the CASTEP code. The calculated structural parameters show reasonable agreement with the experimental results. The elastic moduli of this interesting material are calculated for the first time. The electronic band structure and electronic energy density of states indicate the strong covalent Ir-Si and Si-Si bonding, which leads to the formation of the rigid structure of Li2IrSi3. Strong covalency gives rise to a high Debye temperature in this system. We discuss the theoretical results in detail in this paper.
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Received: 26 May 2015
Revised: 08 July 2015
Accepted manuscript online:
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PACS:
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74.10.+v
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(Occurrence, potential candidates)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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62.20.de
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(Elastic moduli)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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Corresponding Authors:
S. H. Naqib
E-mail: salehnaqib@yahoo.com
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Cite this article:
M. A. Hadi, M. A. Alam, M. Roknuzzaman, M. T. Nasir, A. K. M. A. Islam, S. H. Naqib Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3: An ab-initio study 2015 Chin. Phys. B 24 117401
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[1] |
Hardy G F and Hulm J K;1953 Phys. Rev. 89 884
|
[2] |
Hirai D, Kawakami R, Magdysyuk O, Dinnebier R E, Yaresko A and Takagi H;2014 J. Phys. Soc. Jpn. 83 103703
|
[3] |
Pyon S, Kudo K, Matsumura J, Ishii H, Matsuo G, Nohara M, Hojo H, Oka K, Azuma M, Garlea V O, Kodama K and Shamoto S;2014 J. Phys. Soc. Jpn. 83 093706
|
[4] |
Phillips F C 1971 An Introduction to Crystallography (4th edn.) (New York: John Wiley & Sons) pp. 89-90
|
[5] |
Clark S J, Segall M D, Pickard C J, Hasnip P J and Probert M I J Zeitschrift für Kristallographie 220 567
|
[6] |
Hohenberg P and Kohn W;1964 Phys. Rev. 136 864
|
[7] |
Kohn W and Sham L J;1965 Phys. Rev. 140 1133
|
[8] |
Perdew J P, Burke K and Ernzerhof M;1996 Phys. Rev. Lett. 77 3865
|
[9] |
Vanderbilt D;1990 Phys. Rev. B 41 7892
|
[10] |
Fischer T H and Almlof J;1992 J. Phys. Chem. 96 9768
|
[11] |
Monkhorst H J and Pack J D;1976 Phys. Rev. B 13 5188
|
[12] |
Murnaghan F D 1951 Finite Deformation of an Elastic Solid (New York: Wiley & Sons)
|
[13] |
Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: Taubner Press)
|
[14] |
Reuss A and Angew Z;1929 Math. Mech. 9 49
|
[15] |
Hill R;1952 Proc. Phys. Soc. A 65 349
|
[16] |
Anderson O L;1963 J. Phys. Chem. Solids 24 909
|
[17] |
Sun Z, Ahuja R, Li S and Schneider M;2003 Appl. Phys. Lett. 83 899
|
[18] |
Khazaei M, Arai M, Sasaki T, Estili M and Sakka Y;2014 Sci. Technol. Adv. Mater. 15 014208
|
[19] |
Born M;1940 Math. Proc. Camb. Philos. Soc. 36 160
|
[20] |
Romero M and Escamilla R;2012 Comp. Mater. Sci. 55 142
|
[21] |
Pugh S F;1954 Philos. Mag. 45 823
|
[22] |
Frantsevich I N, Voronov F F and Bokuta S A 1983 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook (Naukova Dumka, Kiev) pp. 60-180
|
[23] |
Vitos L, Korzhavyi P A and Johansson B;2003 Nat. Mater. 2 25
|
[24] |
Mattesini M, Ahuja R and Johansson B;2003 Phys. Rev. B 68 184108
|
[25] |
Lu H Y, Yang N N, Geng L, Chen S, Yang Y, Lu W J, Wang W S and Sun J;2015 Europhys. Lett. 110 17003
|
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