Magnetic ordering in the striped nickelate La5/3Sr1/3NiO4: A band structure point of view

TL;DR

This study uses band structure calculations to analyze the electronic and magnetic properties of La5/3Sr1/3NiO4, revealing how different theoretical approaches affect the predicted magnetic ground state.

Contribution

It provides a detailed comparison of GGA and LDA+U methods in modeling the magnetic structure of striped nickelates.

Findings

GGA predicts a magnetic structure consistent with experiments.

LDA+U results in a different magnetic ground state.

Interaction parameters significantly influence the magnetic predictions.

Abstract

We report on a comprehensive study of the electronic and magnetic structure of the striped nickelate La5/3Sr1/3NiO4. The investigation is carried out using band structure calculations based on density functional theory. A magnetic structure compatible with experiment is obtained from spin-polarized calculations within the generalized gradient approximation (GGA), whereas inclusion of a local Coulomb interaction in the LDA+U framework results in a different ground state. The influence of the various interaction parameters is discussed in detail.