Structural, Elastic, and Electronic Properties of Newly Discovered Li2PtSi3 Superconductor: Effect of Transition Metals

Abstract

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.

First‐Principles Study of Superconducting ScRhP and ScIrP pnictides

“…The electron-phonon interaction potential appears to be much stronger in ScIrP compared to ScRhP. It is quite interesting to note that the superconducting state properties of these two ternary phosphides are almost identical to those of recently discovered hexagonal ternary silicide compounds, Li 2 IrSi 3 and Li 2 PtSi 3 [45,46]…”

Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal

“…In this investigation we have concentrated on the bulk electronic, optical and mechanical properties of orthorhombic MoTe 2 . Variety of prior studies on diverse class of materials showed that [26][27][28][29][30], as far as optimization of the cell structure, bulk elastic constants, bonding and bulk optical properties are concerned, SOC only has a minimal effect. Within the bulk electronic band structure, SOC mainly reveals itself in split bands with splitting energy of the order of tens of meV.…”

New ternary superconducting compound LaRu 2 As 2 : Physical properties from density functional theory calculations

“…The large TDOS is a sign of high metallicity the compound. The TDOS at the Fermi level is quite high compared to some other recently discovered ternary superconducting compounds [52,53]. This may be responsible for the higher superconducting transition temperature in LaRu 2 As 2 , compared to, for example, in ternary silicides [54].…”