Abstract
Results of local spin-density approximation (LSDA) and LSDA + Ucalculations of the electronic structure and magneticconfigurations of the 50% hole-doped pseudocubic perovskiteLa0.5Sr0.5MnO3 and double-layeredLaSr2Mn2O7 are presented. We demonstrate that theon-site Coulomb correlation (U) of Mn d electrons has a verydifferent influence on the (i) band structures, (ii) magnetic ground states, (iii) interlayer exchangeinteractions, and (iv) anisotropy of the electrical transport in these two manganites. A p-dhybridization analysis is employed to look for possible explanationsfor the LSDA failing to predict the observed magnetic and transportproperties of the double-layered compound - in contrast to the casefor the doped perovskite manganite.
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