Magnetic ordering in the striped nickelate La5/3Sr1/3NiO4: A band structure point of viewU. Schwingenschlögl1, C. Schuster1 and R. Frésard2
1 TP II, Institut für Physik, Universität Augsburg - D-86135 Augsburg, Germany
2 Laboratoire CRISMAT, UMR CNRS-ENSICAEN(ISMRA) 6508 - 6 Bld. du Maréchal Juin, F-14050 Caen, France
received 20 August 2007; accepted in final form 7 November 2007; published January 2008
published online 4 December 2007
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 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.
71.20.-b - Electron density of states and band structure of crystalline solids.
71.45.Lr - Charge-density-wave systems.
75.25.+z - Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source X-ray scattering, etc.).
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