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
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.
(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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