The effect of spin-orbit coupling on some noncentrosymmetricsuperconductors and comparison with symmetric Mg2Ir3Si

Due to the lack of inversion symmetry in the crystal structure of non-centrosymmetric superconductors, an electronic antisymmetric spin–orbit coupling (ASOE) exists. The effect of a large ASOC on the superconducting state is significant. Furthermore, when the d-shell dominates a superconductor's Fermi level, the ASOE effect on the material's physical properties is significant. The ability of ASOE to cause a wide spectrum of odd behaviors prompted a lot of theoretical and experimental work. Because experimental research is often challenging, theoretical studies such as Density Functional Theory (DFT) might be employed instead. In this thesis, the physical characteristics of the Ir-rich centrosymmetric Mg2Ir3Si in the presence and absence of ASOE were explored using the first principles calculations. On the other hand, the physical properties of the noncentrosymmetric superconductors T7B3 (T = Ru or Re), Mo3P, and Al6Re were also studied. The Quantum-Espresso Simulation Package based on DFT was used to investigate the structural, mechanical, electrical, lattice dynamical, and superconducting features of these materials. The findings were compared to those in the literature and found to be in agreement.