Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3: An ab-initio study

doi:10.1088/1674-1056/24/11/117401

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.

Keywords: silicide superconductor crystal structure elastic properties electronic structures

Received: 26 May 2015
Revised: 08 July 2015
Accepted manuscript online:

PACS:	74.10.+v	(Occurrence, potential candidates)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	62.20.de	(Elastic moduli)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Corresponding Authors: S. H. Naqib
E-mail: salehnaqib@yahoo.com

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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Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li₂IrSi₃: An ab-initio study

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