Electronic structure and Fermi surface character of LaONiP from first principles

TL;DR

This study uses first-principles calculations to analyze the electronic structure and Fermi surface of LaONiP, revealing covalent and ionic bonding characteristics and complex orbital contributions.

Contribution

It provides detailed electronic structure, bonding analysis, and Fermi surface characterization of LaONiP from first-principles, highlighting its unique features.

Findings

Fermi surfaces have a two-dimensional character

Bonding between La-O and Ni-P is covalent

Binding between LaO and NiP blocks is ionic

Abstract

Based on First-principles calculation, we have investigated electronic structure of a ZrCuSiAs structured superconductor LaNiPO. The density of states, band structures and Fermi surfaces have been given in detail. Our results indicate that the bonding of the La-O and Ni-P is strongly covalent whereas binding property between the LaO and NiP blocks is mostly ionic. It's also found that four bands are across the Fermi level and the corresponding Fermi surfaces all have a two-dimensional character. In addition, we also give the band decomposed charge density, which suggests that orbital components of Fermi surfaces are more complicated than cuprate superconductors.