Related papers: Jahn-Teller versus quantum effects in the spin-orb…
Using elastic and inelastic neutron scattering, we investigated the evolution of the local atomic structure and lattice dynamics of La(1-x)Sr(x)CoO3 (x=0-0.5) as it crosses over with x from an insulator to a ferromagnetic metal (FMM). Our…
The low-doped magnetic perovskite La_{7/8}Sr_{1/8}MnO_3 undergoes within the paramagnetic-semiconducting phase a first-order structural transition due to antiferrodistorsive ordering of Jahn-Teller deformed MnO_6 octahedra. This allows to…
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…
In contrary to customarily consideration of the Jahn-Teller theorem for 3d-ion compounds in the orbital space only we point out that it has to be considered in the spin-orbital space. It is despite the weakness of the intraatomic spin-orbit…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
This paper deals with the problem of astrometric determination of the orbital elements of the outer planets, in particular by assessing the ability of astrometric observations to detect perturbations of the sort expected from the Pioneer…
We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO$_3$. Our calculations show that Hund's coupling is responsible for…
We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (001) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable…
The emergence of a ferromagnetic component in $LaMnO_{3}$ with low Cr-for-Mn substitution has been studied by x-ray absorption spectroscopy and x-ray magnetic circular dichroism at the Mn and Cr K edges. The local magnetic moment strength…
Jahn-Teller distortions of transition-metal coordination environments link orbital occupancies to structure. In the solid state, such distortions can be strongly correlated through the propagation of strain and/or through orbital…
{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and…
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO$_3$ that treats charge, spin, orbital, and lattice degrees of freedom on equal footing. All model parameters, including the on-site interactions…
The Jahn-Teller distortive transition of \lmo is described by a modified 3-state Potts model. The interactions between the three possible orbits depends both on the orbits and their relative orientation on the lattice. Values of the two…
We review some aspects related to orbital degrees of freedom in manganites. The Mn$^{3+}$ ions in these compounds have double orbital degeneracy and are strong Jahn-Teller ions, causing structural distortions and orbital ordering. We…
The standard way to find the orbital occupation of Jahn-Teller (JT) ions is to use structural data, with the assumption of a one-to-one correspondence between the orbital occupation and the associated JT distortion, e.g. in O6 octahedron.…
The effect of uniaxial strain on electronic structure and magnetism in LaMnO$_3$ is studied from a model Hamiltonian that illustrates the competition between the Jahn-Teller, super exchange, and double exchange interactions. We retain in…
We report the first direct observation of the influence of high magnetic fields on the Jahn-Teller (JT) transition in TbVO4. Contrary to spectroscopic and magnetic methods, X-ray diffraction directly measures the JT distortion; the…
In perovskite-type compounds, the interplay of cooperative Jahn-Teller effect, electronic correlations and orbital degree of freedom leads to intriguing properties. $\mathrm{NaCrF_{3}}$ is a newly synthesized Jahn-Teller active…
Magnetic and orbital structures in KCuF$_{3}$ are revisited by the cluster self-consistent field approach developed recently. We clearly showed that due to the inherent frustration, the ground state of the system with the superexchange and…
Dynamical Jahn-Teller (DJT) effect in a spin-orbital coupled system on a honeycomb lattice is examined, motivated from recently observed spin-liquid behavior in Ba$_3$CuSb$_2$O$_9$. An effective vibronic Hamiltonian, where the superexchange…