Electronic Properties of Iron Pnictide Superconductor LiFeP.

A Density Functional Theory (DFT) based computation was conducted to study the electronic band structure, electron density of states (DOS), integrated DOS and partial DOS of LiFeP, a new iron pnictide superconductor, using Generalized Gradient Approximation (GGA) with ultrasoft pseudopotentials. The dominance of 3s state of ‘P’ in the region far below the Fermi level and thereof 3d state of ‘Fe’ near the Fermi level and also of ‘Li’ above the Fermi level are seen. The overlapping of bands near the Fermi level shows the metallic nature of LiFeP. [ABSTRACT FROM AUTHOR]