The effect of spin–orbit coupling on the physical and superconducting properties of the Ir-rich cubic Laves superconductors AIr2 (A = Y, Lu, and Th)

Abstract

We have examined the impact of spin–orbit coupling (SOC) in cubic Laves superconductors AIr2 (A = Y, Lu, and Th) by realizing ab initio pseudopotential calculations of their physical and electron–phonon interaction properties. The inclusion of SOC removes the degeneracy of the electronic states and moderately influences the elastic and mechanical properties of all the compounds investigated. A critical examination of the elastic and mechanical properties reveals that all the compounds studied are soft (ductile) because of significant metallic bonding. The SOC effect on the phonon and electron–phonon interaction properties depends on the type of A element. This coupling has little influence on the phonon properties of YIr2. However, differently from YIr2, three optical phonon branches of LuIr2 and ThIr2 originating from the triply degenerate zone-center T2u mode are significantly affected by the inclusion of SOC. Although the effect of SOC on the electron–phonon interaction properties changes with the type of A atom, the presence of this coupling improves the agreement with experiment for the superconducting transition temperatures of all the cubic Laves superconductors investigated. © 2022 Elsevier Ltd