Electronic properties of new low-temperature superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and 2.7K (Ni2As2)(Sr4Sc2O6) from first principles

TL;DR

This study uses first-principles calculations to analyze the structural and electronic properties of newly synthesized low-temperature nickel-based superconductors, providing insights into their electronic structure and Fermi surface topology.

Contribution

It offers detailed theoretical insights into the electronic structure of Ni-based superconductors, comparing them with Fe-based analogs using first-principles calculations.

Findings

Optimized structural parameters match experimental data.

Electronic band structures reveal key features of superconductivity.

Fermi surface topology differs from Fe-based counterparts.

Abstract

Based on first-principle FLAPW-GGA calculations, we have investigated structural and electronic properties of the recently synthesized tetragonal (space group P4/nmm) nickel-based pnictide oxide superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and 2.7K (Ni2As2)(Sr4Sc2O6). Optimized structural data, electronic bands, total and partial densities of states, and Fermi surface topology have been obtained and discussed in comparison with available experiments and with their Fe-based (Fe2P2)(Sr4Sc2O6) and (Fe2As2)(Sr4Sc2O6) analogs.