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First-Principle Electronic Structure Calculations For Iron-Based Superconductors: An LSDA+U Study

We calculate the electronic structure for iron-based superconductors LaFeAsO 1- x F x by using the LSDA+ U framework. Consequently, we confirmed in the mother compound that the SDW and the orthorhombic structure becomes stable in a wide range of U . We show U dependence of the SDW magnetic moment and other properties. A highlight in this paper is that negative U correction is essential for matching the calculated magnetic moment with the observed one.