Physical properties of newly synthesized noncentrosymmetric TaIrB and NbIrB 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, TaIrB and NbIrB. The structural parameters, mechanical performance, electronic structure, Debye temperature, melting temperature, electronic specific heat, and electron-phonon coupling constant of TaIrB and NbIrB are explored and discussed in detail.