Novel 122-type Ir-based superconductors BaIr2Mi2 (Mi = P and As): A density functional study

Abstract

We explore the structural, electronic, bonding, mechanical, thermodynamic and superconducting properties of two newly discovered isostructural bulk superconductors barium iridium phosphide BaIr2P2 (Tc ~ 2.1 K) and barium iridium arsenide BaIr2As2 (Tc ~ 2.45 K). The optimized structural parameters of both the compounds show good agreement with the experimentally evaluated values. The replacement of P by As mostly affects the c value, whereas a remains approximately the same. Metallic conductivity is observed for both the superconductors. The analysis of DOS, Mulliken atomic populations and total charge density revel a complex bonding in BaIr2P2 and BaIr2As2 with ionic, covalent and metallic characteristics. Mechanical and dynamical stability of both the phases is confirmed by analyzing the elastic constant data.

arXiv comment15 pages, 4 figures

References in corpus (4)

• Superconductivity in Iron Compounds
• Superconductivity up to 37 K in (A1-xSrx)Fe2As2 with A=K and Cs
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Superconductivity at ~ 0.049 K in Laves phase HfZn2 predicted by first principles