The effect of spin orbit interaction on the physical properties of LaTSi3 (T = Ir, Pd, and Rh): First-principles calculations

Abstract

We have presented the structural, elastic, electronic, phononic, and electron-phonon interaction properties of the La-based noncentrosymmetric superconductors, such as LaIrSi 3 , LaRhSi 3 , and LaPdSi 3 , by using the generalized gradient approximation of the density functional theory. The calculated elastic constants reveal the mechanical stability of all the studied compounds in their noncentrosymmetric structure, while the lack of inversion symmetry gives rise to lift the degeneracy of their electronic bands, except in the C-Z and X-P directions. The calculated Eliashberg spectral function shows that all phonon branches of these materials couple considerably with electrons, and thus, all of them make contribution to the average electron-phonon coupling parameter k. Using the calculated values of k and the logarithmically averaged phonon frequency x ln , the superconducting critical temperature T c values for LaIrSi 3 , LaRhSi 3 , and LaPdSi 3 are estimated to be 0.89, 2.56, and 2.40 K, respectively, which accord very well with their corresponding experimental values of 0.77, 193904-2Uzunok et al.

Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity

“…Projected Density of States (PDOS) were plotted with Python script sumo 54 and molecular representations were done using the VESTA 55 software. The inclusion of SOC effects on the calculation has a negligible effect on the computed bandgap and DOS results of the material (see Supplementary Note 4), as expected from previous works [56][57][58][59][60] . Furthermore, we emphasize that the 3D Dy-L-Tar MOF (triclinic P-1 space group) has no symmetry, consequently no directional dependence on the electronic properties, namely, density of states and conductivity should be expected (isotropic material), see Supplementary Fig.…”

Physical properties of hexagonal BaPtAs with noncentrosymmetric SrPtSb-type and centrosymmetric YPtAs-type crystal structures: Effects of spin-orbit coupling

“…Recently, the linear response approach and the Migdal-Eliashbergh approach [31][32][33][34] have been combined to probe electron-phonon interaction properties of several BaNiSn 3 -type NCS such as SrAuSi 3 , CaIrSi 3 , LaIrSi 3 , LaPdSi 3 , LaRhSi 3 , and LaPtSi 3 . The results of these theoretical studies [31][32][33][34] reveal that the impact of SOC on the electron-phonon interaction in these NCSs is little due to the weak effect of this coupling on their electronic band structures near the Fermi level. Furthermore, first-principles pseudopotential calculations [35] have been carried out to investigate the effect of SOC on superconductivity in the noncentrosymmetric BaPtSb superconductor.…”

Theoretical investigation of antisymmetric spin-orbit coupling effect on the physical properties of noncentrosymmetric BaPtSb superconductor

“…These theoretical works [19,20] reveal that the influence of SOC on the electron-phonon properties remains rather small. Recently, we have presented the role of SOC in the physical properties of the La-based NCS using the ab initio pseudopotential method [21]. This theoretical work [21] finds that SOC has more effect on the physical properties of LaIrSi 3 rather than that of LaRhSi 3 (or LaPdSi 3 ) associated with the heavier mass of Ir atom than that of Rh atom (or Pd atom).…”

“…Recently, we have presented the role of SOC in the physical properties of the La-based NCS using the ab initio pseudopotential method [21]. This theoretical work [21] finds that SOC has more effect on the physical properties of LaIrSi 3 rather than that of LaRhSi 3 (or LaPdSi 3 ) associated with the heavier mass of Ir atom than that of Rh atom (or Pd atom). As a consequence, theoretical studies mentioned above confirm that these NCSs are conventional BCS-tpye superconductors with weak electron-phonon interaction.…”