Structural, electronic properties and Fermi surface of the new non-centrosymmetric superconductors: 3.6 K CaIrSi3 and 2.3 K CaPtSi 3
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
Institute of Solid State Chemistry, Ural Branch RAS, 620990 Ekaterinburg, Russia
Abstract
First-principles FLAPW-GGA calculations were performed
to investigate structural
properties, electronic band structure, and Fermi surface topology
of the newly discovered non-centrosymmetric superconductors:
3.6 K CaIrSi3 and 2.3 K CaPtSi3. As a result, the
peculiarities of the crystal structure, electronic bands, total and
site-projected l-decomposed
DOSs, and the shape of the Fermi surface for CaIrSi3 and
CaPtSi3 were obtained and analyzed.