Computational design of a new layered superconductor LaOTlF2

TL;DR

This paper uses first-principles calculations to design a new layered superconductor LaOTlF2, predicting its electronic properties and potential superconducting transition temperature of around 8.6 K upon electron doping.

Contribution

It introduces a novel layered superconductor LaOTlF2 and predicts its superconducting properties using advanced computational methods.

Findings

LaOTlF2 is an insulator with a 2.65 eV band gap.

Electron doping induces metallicity and strong electron-phonon coupling.

Predicted Tc of approximately 8.6 K in optimally doped LaO0.95F0.05TlF2.

Abstract

A new layered compound LaOTlF2 is designed and investigated using first-principles calculations in this work. The parent compound is an insulator with an indirect band gap of 2.65 eV. Electron-doping of the parent compound makes the material metallic. In the meantime, several lattice vibrational modes couple strongly to the conduction band, leading to a large electron-phonon coupling constant and conventional superconductivity. The highest superconducting transition temperature Tc is predicted to be approximately 8.6 K with {\lambda} about 1.25 in the optimally doped LaO0.95F0.05TlF2, where {\lambda} is calculated using the Wannier interpolation technique.