Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor

TL;DR

This study investigates how tetragonal distortion affects the electronic structure, phonons, and superconductivity in Mo3Sb7, revealing a slight enhancement in superconducting properties and supporting electron-phonon coupling as the mechanism.

Contribution

It provides first-principles analysis of tetragonal distortion effects on Mo3Sb7's superconductivity, including electron-phonon coupling and spin-orbit interactions, highlighting its noncentrosymmetric nature.

Findings

Tetragonal distortion slightly increases electron-phonon coupling constant λ.

Superconductivity in Mo3Sb7 is driven by electron-phonon interactions.

The material remains non-magnetic in various magnetic states.

Abstract

Effect of tetragonal distortion on the electronic structure, dynamical properties and superconductivity in Mo$_3$Sb$_7$ is analyzed using first principles electronic structure and phonon calculations. Rigid muffin tin approximation (RMTA) and McMillan formulas are used to calculate the electron-phonon coupling constant $\lambda$ and superconducting critical temperature. Our results show, that tetragonal distortion has small, but beneficial effect on superconductivity, slightly increasing $\lambda$, and the conclusion that the electron-phonon mechanism is responsible for the superconductivity in Mo$_3$Sb$_7$ is supported. The spin-polarized calculations for the ordered (ferromagnetic or antiferromagnetic), as well as disordered (disordered local moment) magnetic states yielded non-magnetic ground state. We point out that due to its experimentally observed magnetic properties the tetragonal Mo$_3$Sb$_7$ might be treated as noncentrosymmetric superconductor, which could have influence for the pairing symmetry. In this context the relativistic band structure is calculated and spin-orbit interaction effects are discussed.