Structural, Elastic, and Electronic Properties of Recently Discovered Ternary Silicide Superconductor Li2IrSi3: An ab-initio Study

摘要

The structural, elastic, and electronic properties of the very recentlydiscovered ternary silicide superconductor, Li2IrSi3, have been calculatedusing ab-initio technique. We have carried out the plane-wave pseudopotentialapproach within the framework of the first-principles density functional theory(DFT) implemented within the CASTEP code. The calculated structural parametersshow a reasonable agreement with the experimental results. Elastic moduli ofthis interesting material have been calculated for the first time. Theelectronic band structure and electronic energy density of states indicate thestrong covalent Ir-Si and Si-Si bonding which lead to the formation of therigid structure of Li2IrSi3. Strong covalency give rise to a high Debyetemperature in this system. We have discussed the theoretical results in detailin this paper.