The Role of Coulomb Correlation in Magnetic and Transport Properties of Doped Manganites: La₀.₅Sr₀.₅MnO₃ and LaSr₂Mn₂O₇
Results of local spin-density approximation (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 structures, (ii) magnetic ground states, (iii) interlayer exchange interactions, and (iv) anisotropy of the electrical transport in these two manganites. A p-d hybridization analysis is employed to look for possible explanations for the LSDA failing to predict the observed magnetic and transport properties of the double-layered compound - in contrast to the case for the doped perovskite manganite.
J. E. Medvedeva et al., "The Role of Coulomb Correlation in Magnetic and Transport Properties of Doped Manganites: La₀.₅Sr₀.₅MnO₃ and LaSr₂Mn₂O₇," Journal of Physics: Condensed Matter, vol. 14, no. 17, pp. 4533-4542, Institute of Physics - IOP Publishing, May 2002.
The definitive version is available at https://doi.org/10.1088/0953-8984/14/17/324
Keywords and Phrases
Approximation Theory; Band Structure; Calculations; Doping (Additives); Electron Transport Properties; Electronic Structure; Ground State; Magnetic Anisotropy; Manganese Compounds; Molecular Dynamics; Perovskite; Coulomb Correlation; Hybridization Analysis; Interlayer Exchange Interactions; Local Spin-density Approximation; Manganites; Pseudocubic Perovskite; Lanthanum Compounds
International Standard Serial Number (ISSN)
Article - Journal
© 2002 Institute of Physics - IOP Publishing, All rights reserved.
01 May 2002