Relationship between orbital structure and lattice distortions: CE phase of manganites, revisited

Abstract: Analyzing the orbital structure and lattice distortions in the CE phase of half-doped manganites, we demonstrate that the usual approach directly relating the orbital occupation of Jahn-Teller ions to the displacements of neighboring ligands may be misleading. For the correct identification of orbital structure, it is necessary to take self-consistently into account the electron-lattice interactions, kinetic energy of charge carriers, and crystal-field effects. In certain situations, e.g. in the CE phase of single-layered manganite La${0.5}$Sr${1.5}$MnO$_4$, the type of orbital ordering strongly deviates from that, which one would deduce from the local lattice distortions.