Electronic structure of superoxygenated La2NiO4 domains with ordered oxygen interstitials

TL;DR

This paper investigates how ordered oxygen interstitials in La2NiO4+d influence its electronic and magnetic properties, revealing suppression of magnetism and potential for multiband metallic behavior.

Contribution

It provides a detailed analysis of the electronic structure of superoxygenated La2NiO4+d with ordered interstitials, highlighting their impact on magnetism and electronic phases.

Findings

Oxygen interstitials form stripe patterns along (1,1,0).

Magnetic moments on Ni sites are reduced near interstitial stripes.

Oxygen-rich domains suppress magnetism and may exhibit multiband metallicity.

Abstract

The electronic structure of La2NiO4+d, where additional oxygen interstitials are forming stripes along (1,1,0), are presented. Spin-polarized calculations show that ferromagnetism on Ni sites is reduced near the stripes and enhanced far from the stripes. Totally the magnetic moment becomes reduced because of oxygen interstitials. It is suggested that the oxygen interstitial concentration in oxygen rich domains in nickelates suppress magnetism and give multiband metallic domains.