Related papers: Evidence for orbital ordering in LaCoO3
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 present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. Our study uses machine-learning-driven molecular-dynamics simulations which describe the temperature…
Evidence has been found for a change in the ordered occupation of the vanadium d-orbitals at the 77K phase transition in YVO3, manifested by a change in the type of Jahn-Teller distortion. The orbital ordering above 77K is not destroyed at…
Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…
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$_3$…
Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density functional theory…
We have performed calculations of the electronic structure of LaCoO3 from first principles, assuming the atomistic construction of matter and the electrostatic origin of the crystal-field splitting. In our atomic-like approach QUASST the d…
We present an inelastic neutron scattering study of the low energy crystal-field excitations in the lightly doped cobalt perovskite La_0.998Sr_0.002CoO_3. In contrast to the parent compound LaCoO_3 an inelastic peak at energy transfer ~0.75…
The origin of the $3 \times 1$ reconstruction observed in epitaxial LaCoO$_{3}$ films on SrTiO$_3(001)$ is assessed by using first-principles calculations including a Coulomb repulsion term. We compile a phase diagram as a function of the…
We study the thermally driven spin state transition in a two-orbital Hubbard model with crystal field splitting, which provides a minimal description of the physics of LaCoO3. We employ the dynamical mean-field theory with quantum…
When holes are doped into a Mott-Hubbard type insulator, like lightly doped manganites of the La(1-x)CaxMnO3 family, the cooperative Jahn-Teller distortions and the appearance of orbital ordering require an arrangement of Mn(3+)/Mn(4+) for…
The effects of the cooperative Jahn-Teller effect on the crystal structure and the stability of the charge ordered (CO) state were studied by measurements of powder X-ray diffraction, resistivity, and ultrasound for Pr1-xCaxMnO3…
We study a two dimensional, two-band double-exchange model for $e_g$ electrons coupled to Jahn-Teller distortions in the presence of quenched disorder using a recently developed Monte-Carlo technique. In the absence of disorder the…
The multi-order Raman scattering is studied up to a fourth order for a detwinned LaMnO_3 crystal. Based on a comprehensive data analysis of the polarisation-dependent Raman spectra, we show that the anomalous features in the multi-order…
Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b-octahedral tilting…
The local and intermediate structure of stoichiometric LaMnO$_3$ has been studied in the pseudocubic and rhombohedral phases at high temperatures (300 to 1150 K). Neutron powder diffraction data were collected and a combined Rietveld and…
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…
The model developed for LaMnO$_3$ addresses the spin-orbital order by superexchange and Jahn-Teller orbital interactions in the cubic (perovskite) symmetry up to now whereas real crystal structure is strongly deformed. We identify and…
We have analyzed the experimental evidence of charge and orbital ordering in La0.5Sr1.5MnO4 using first principles band structure calculations. Our results suggest the presence of two types of Mn sites in the system. One of the Mn sites…
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…