Role of Coulomb correlation on magnetic and transport properties of doped manganites: La0.5Sr0.5MnO3 and LaSr2Mn2O7

Abstract

Results of LSDA and LSDA+U calculations of the electronic structure and magnetic configurations of the 50% hole-doped pseudocubic perovskite La0.5Sr0.5MnO3 and double layered LaSr2Mn2O7 are presented. We demonstrate that the on-site Coulomb correlation (U) of Mn d electrons has a very different influence on the (i) band formations, (ii) magnetic ground states, (iii) interlayer exchange interactions, and (iv) anisotropy of the electrical transport in these two manganites. A possible reason why the LSDA failures in predicting observed magnetic and transport properties of the double layered compound - in contrast to the doped perovskite manganite - is considered on the basis of a p-d hybridization analysis.