Physical properties of newly synthesized noncentrosymmetric TaIr 2 B 2 and NbIr 2 B 2 superconductors: an extensive comparison of GGA and LDA functional investigations.

In recent years, noncentrosymmetric (NCS) structural compounds have received much attention from the scientific community in the exploration for the unconventional nature of superconductivity with exciting physical properties. This study uses the comprehensive generalized gradient approximation (GGA) and local density approximation (LDA) to gain insights into the physical properties of two recently synthesized Ir-based NCS superconductors, TaIr 2 B 2 and NbIr 2 B 2 . The structural parameters, mechanical performance, electronic structure, Debye temperature, melting temperature, electronic specific heat, and electron-phonon coupling constant of TaIr 2 B 2 and NbIr 2 B 2 are explored and discussed in detail. Density functional theory (DFT) optimized structural parameters of both NCS phases agree well with experimental observation. Both GGA and LDA calculations show that the compounds are ductile, machinable, mechanically stable, and anisotropic in nature. The elastic moduli and hardness calculations reveal that TaIr 2 B 2 is harder than NbIr 2 B 2 . The calculation of the melting temperature reveals that TaIr 2 B 2 is more suitable for high temperature technology applications compared to NbIr 2 B 2 . Both GGA and LDA functionals reveal that the optical functions are very similar. Both compounds display a significant amount of reflectivity spectra over a wide range of photon energies. The GGA functional reveals a somewhat higher density of states value compared to that of LDA. The present calculated values of the electron-phonon coupling constant of both compounds are consistent with values previously reported from experimental studies.