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Several spin systems with low dimensionality develop a spin-dimer phase within a molecular orbital below TS, competing with long-range antiferromagnetic order. Very often, preferential orbital occupancy and ordering are the actual driving force for dimerization, as in the so-called orbitally-driven spin-Peierls compounds (MgTi2O4, CuIr2S4, La4Ru2O10, NaTiSi2O6, etc.). Through a microscopic analysis of the thermal conductivity k (T) in La4Ru2O10, we show that the orbital occupancy fluctuates rapidly above TS, resulting in an orbital-liquid state. The strong orbital-lattice coupling introduces dynamic bond-length fluctuations that scatter the phonons to produce a k (T) proportional to T (i.e. glass-like) above TS. This phonon-glass to phonon-crystal transition is shown to occur in other spin-dimer systems, like NaTiSi2O6, pointing to a general phenomenon.
The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally-ordered system. By using the LDA+dynamical mean-field theory (DMFT) method, we investigate the mechanism for orbital-ordering (OO) in this material. We show that the pur
Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO$_3$), having a single electron in a $3d$ orbital, is thought to be the simplest example of str
We consider the superexchange in `frustrated Jahn-Teller systems, such as the transition metal oxides NaNiO_2, LiNiO_2, and ZnMn_2O_4, in which transition metal ions with doubly degenerate orbitals form a triangular or pyrochlore lattice and are conn
Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO$_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO$_3$ substrate. Inclusio
We discuss the notions of spin-orbital polarization and ordering in paramagnetic materials, and address their consequences in transition metal oxides. Extending the combined density functional and dynamical mean field theory scheme to the case of mat