Electronic properties of novel 6K superconductor LiFeP

TL;DR

This study uses first-principles calculations to analyze the electronic properties of the newly discovered 6K superconductor LiFeP, highlighting its differences from LiFeAs and contributing to understanding arsenic-free superconductors.

Contribution

It provides the first detailed theoretical investigation of LiFeP's electronic structure, comparing it with LiFeAs to understand its superconducting properties.

Findings

LiFeP has distinct band structure and Fermi surface topology compared to LiFeAs.

The electron density distribution indicates differences in bonding characteristics.

Effective atomic charges suggest variations in charge transfer mechanisms.

Abstract

Very recently, the new 6K superconductor (SC) LiFeP, the first arsenic-free analogue of the family of the so-called "111" FeAs SCs, was discovered. Here, based on first-principle FLAPW-GGA calculations, the band structure, density of states, Fermi surface topology, electron density distribution and effective atomic charges for the new SC LiFeP are investigated and discussed in comparison with isostructural and isoelectronic LiFeAs.