U. Schwingenschlögl et al 2008 EPL 81 27002 doi:10.1209/0295-5075/81/27002
U. Schwingenschlögl1, C. Schuster1 and R. Frésard2
Show affiliationsWe 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 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.
71.45.Lr Charge-density-wave systems
71.20.-b Electron density of states and band structure of crystalline solids
Issue 2 (January 2008)
Received 20 August 2007, accepted for publication 7 November 2007
Published 4 December 2007
U. Schwingenschlögl et al 2008 EPL 81 27002