Abstract

Very recently, the new 6 K superconductor (SC) LiFeP, the first arsenic-free analog 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 for the first time and discussed in comparison with isostructural and isoelectronic LiFeAs. In addition, the theoretical shapes of FeL X-ray emission spectra for LiFeP and LiFeAs are evaluated and compared with available experiments.

Keywords: A. New arsenic-free superconductor LiFeP; C. Electronic properties; E. Ab initio calculations

PACS classification codes: 71.18.+y; 71.15.Mb; 74.25.Jb

Article Outline

1. Introduction

2. Structural models and computational aspects

3. Results and discussion

3.1. Electronic properties

3.2. Inter-atomic bonding

3.3. X-ray emission spectra

4. Conclusions

Acknowledgements

References