Electronic structure and superconducting behaviour of LuPtBi half-Heusler compound: A first principle study

Abstract

The electronic, phonon and superconducting properties of LuPtBi half-Heusler compound in MgAgAs-type cubic structure have been studied by using first principles density functional theory and linear response technique. Electronic and bonding properties have been analysed from electronic band structure, density of states, Fermi surfaces and charge density plot. Positive phonon frequencies confirm the stability of LuPtBi in cubic MgAgAs phase. Superconducting transition temperature (TC) is calculated using Eliashberg spectral function (α2F(ω)). For calculation of TC we have used screened Coulomb repulsion constant (μ*) as 0.15 and found TC = 1.1 K, which agree well with the experimental value (TC = 1.0 K). About 10% error in TC from its experimental value is observed for μ* = 0.15 which increases by 40% when the value of μ* = 0.13 (TC = 1.4 K).