Electronic structure of superoxygenated La2NiO4 domains with ordered oxygen interstitials

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.