First-principle study on electronic and structural properties of newly discovered superconductors: CaIrSi3 and CaPtSi3

Electronic and structural properties of newly discovered superconductors CaIrSi3 and CaPtSi3 were investigated using ab initio band structure methods. The crystallographic data for CaPtSi3 were computed on the basis of a structural optimization method. The calculated electronic structure revealed similarities to that of the other noncentrosymmetric superconductor BaPtSi3.

► Electronic structure of noncentrosymmetric superconductors CaIrSi3 and CaPtSi3 have been calculated.
► Full crystallographic data for CaPtSi3 have been found on the basis of a structural optimization method.
► The split of bands by the spin-orbit coupling is small which suggest BCS-like behavior.
► The Fermi surface of CaPtSi3 is similar to previously discovered BaPtSi3.