Electronic structure and properties of the Fermi surface of the superconductor LaOFeP

Abstract

The electronic structure of the superconducting material LaOFeP is investigated by means of ab initio calculations using density functional theory. The concept of two-dimensional building blocks as well as Bader analysis are used to obtain more insight about the charge transfer in this layered material. The band structure and the Fermi surface are presented in order to be compared with future experiments. It is found that the intralayer chemical bonding present a significant part of covalency, whereas the interlayer bonding is almost completely ionic. Also, four sheets of the Fermi surface have a significant two-dimensional character.