Electronic band structure, Fermi surface and effect of spin-orbit coupling for tetragonal low-temperature superconductor Bi2Pd from first principles

TL;DR

This study theoretically investigates the electronic band structure and Fermi surface of the tetragonal superconductor Bi2Pd, highlighting the roles of Pd 4d and Bi 6p states, minor spin-orbit effects, and a three-dimensional Fermi surface topology.

Contribution

It provides a detailed first-principles analysis of Bi2Pd's electronic properties, emphasizing the complex Fermi surface and the limited influence of spin-orbit coupling.

Findings

Pd 4d and Bi 6p states shape the Fermi surface topology

Spin-orbit coupling has minor effects on electronic states near the Fermi level

The material exhibits a 3D-like Fermi surface due to directional atomic bonds

Abstract

We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the multiple-sheets FS topology, thus for this material the complicated superconducting gap structure with different energy gaps on different FS sheets should be assumed; (ii) the effect of the spin-orbit coupling is of minor importance for the distributions of the near-Fermi electronic states; and (iii) this phase adopts 3D-like type owing to the directional bonds between the adjacent atomic sheets.