Abstract. We report on a comprehensive study of the electronic and magnetic structure of the striped nickelate La_5/3Sr_1/3NiO₄. The investigation is carried out using band structure calculations based on the 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.

PACS numbers: 71.20.-b, 71.45.Lr, 75.25.+z

Print publication: Issue 2 (January 2008)
Received 20 August 2007, accepted for publication 7 November 2007
Published 4 December 2007