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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.

First-principles calculations within the density functional theory (DFT) with GGA-PBE exchangecorrelation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide superconductor, Li 2 PtSi 3 , for the first time. All the theoretical results are compared with those calculated recently for isostructural Li 2 IrSi 3 . The present study sheds light on the effect of replacement of transition metal element Ir with Pt on different mechanical, electronic, and superconducting properties. The effect of spin-orbit coupling on electronic band structure was found to be insignificant for Li 2 PtSi 3 . The difference in superconducting transition temperatures of Li 2 PtSi 3 and Li 2 IrSi 3 arises primarily due to the difference in electronic energy density of states at the Fermi level. Somewhat reduced Debye temperature in Li 2 PtSi 3 plays a minor role. We have discussed the implications of the theoretical results in details in this study.

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