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Neutron scattering was used to determine the spin structure and the magnon spectrum of the Mott--Hubbard insulator YTiO$_3$. The magnetic structure is complex, comprising substantial G-type and A-type antiferromagnetic components in…
The spin-orbital entangled states are of great interest as they hold exotic phases and intriguing properties. Here we use first-principles calculations to investigate the electronic and magnetic properties of RuI$_{3}$ and RuCl$_{3}$ in…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
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$_3$…
The variational cluster approximation is applied to the calculation of thermodynamical quantities and single-particle spectra of LaCoO3. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact…
Using Lanczos exact diagonalization of finite clusters we demonstrate that the spin-orbital $d^1$ model for triply degenerate $t_{2g}$ orbitals on a triangular lattice provides an example of a spin-orbital liquid ground state. We also show…
A Schwinger boson mean field theory is developed for spin liquids in a symmetric spin-orbital model in higher dimensions. Spin, orbital and coupled spin-orbital operators are treated equally. We evaluate the dynamic correlation functions…
The mechanisms of magnetic and orbital interactions due to double exchange (DE) and superexchange (SE) in transition metal oxides with degenerate e_g orbitals are presented. Specifically, we study the effective spin-orbital models derived…
A burning question in the emerging field of spin-orbit driven insulating iridates, such as Na2IrO3 and Li2IrO3 is whether the observed insulating state should be classified as a Mott-Hubbard insulator derived from a half-filled relativistic…
A framework for reconstructing the one-electron spinors, $\Gamma_7$ and $\Gamma_8$, of \ch{Cr^3+} ions embedded in glasses from optical measurements has been developed. These spinors provide the basis for calculating the spin-orbital von…
Neutron spectroscopy has revealed a highly unusual magnetic structure and dynamics in YVO$_3$, an insulating pseudocubic perovskite that undergoes a series of temperature induced phase transitions between states with different spin and…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…
We point out that large composite spin-orbital fluctuations in Mott insulators with $t_{2g}$ orbital degeneracy are a manifestation of quantum entanglement of spin and orbital variables. This results in a dynamical nature of the spin…
We have investigated the valence, spin, and orbital state of the Co ions in the one-dimensional cobaltate Ca3Co2O6 using x-ray absorption and x-ray magnetic circular dichroism at the Co-L2,3 edges. The Co ions at both the octahedral Co_oct…
We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using experimental crystallographic data for both…
We present magnetization and magnetostriction studies of the insulating perovskite LaCoO3 in magnetic fields approaching 100 T. In marked contrast with expectations from single-ion models, the data reveal two distinct first-order spin…
We investigate the spin and orbital correlations of a superexchange model with spin $S=1$ and orbital $L=1$ relevant for $5d^4$ transition metal Mott insulators, using exact diagonalization and density matrix renormalization group (DMRG).…
Static electrical and magnetic properties of single crystal BaVS_3 were measured over the structural (T_S=240K), metal-insulator (T_MI=69K), and suspected orbital ordering (T_X=30K) transitions. The resistivity is almost isotropic both in…
Spin-orbit effects in heavy 5$d$ transition metal oxides, in particular, iridates, have received enormous current interest due to the prediction as well as the realization of a plethora of exotic and unconventional magnetic properties.…