Related papers: Orbital ordering in undoped manganites using Jahn-…
At 750K, LaMnO_3 has a cooperative Jahn-Teller (JT) distortion, with Mn atoms in distorted oxygen octahedra. This lifts the degeneracy of the singly-occupied $e_g$ orbitals of the Mn$^{3+}$ ions, which then become orbitally ordered. We use…
The phase diagram of half-doped manganite systems of formula A_{0.5}A'_{0.5}MnO_3 is investigated within a single-orbital model incorporating magnetic double-exchange and superexchange, together with intersite Coulomb and electron-lattice…
We report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO3 as driven by the orbital parameter. In particular, we distinguish between models…
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…
The phase diagrams of LaMnO$_3$ perovskites have been intensely studied due to the colossal magnetoresistance (CMR) exhibited by compositions around the $\frac{3}{8}^{th}$ doping level. However, phase segregation between ferromagnetic (FM)…
Conflicting interpretations of experimental data preclude the understanding of the quantum magnetic state of spin-orbit coupled $d^2$ double perovskites. Whether the ground state is a Janh-Teller-distorted order of quadrupoles or the…
In magnetic compounds with Jahn-Teller (JT) ions (such as Mn3+ or Cu2+), the ordering of the electron or hole orbitals is associated with cooperative lattice distortions. There the role of JT effect, although widely recognised, is still…
Roles of orbital and lattice degrees of freedom in strongly correlated systems are investigated to understand electronic properties of perovskite Mn oxides such as La_{1-x}Sr_{x}MnO_{3}. An extended double-exchange model containing Coulomb…
The three dimensional perovskite manganites in the range of hole-doping $x > 0.5$ are studied in detail using a double exchange model with degenerate $e_g$ orbitals including intra- and inter-orbital correlations and near-neighbour Coulomb…
We argue that the large Jahn-Teller (JT) distortions in YVO$_3$ and LaVO$_3$ should suppress the quantum orbital fluctuation. The unusual magnetic properties can be well explained based on LDA+$U$ calculations using experimental structures,…
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 investigate the origin of the orbital ordering in the paramagnetic phase of KCrF$_3$. All previous studies described structural parameters of the paramagnetic phase using a magnetic ordering in the compound. Our simulations of real…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
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…
This work is devoted to the analysis of orbital patterns and related to them interatomic magnetic interactions in centrosymmetric monoclinic structures of BiMnO$_3$, which have been recently determined experimentally. First, we set up an…
Interplay of spin-orbit coupling and vibronic coupling on heavy $d^1$ site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-orbital-lattice entangled states is found comparable to or…
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…
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…
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…
First-principles calculations have been performed for different collinear magnetic orderings in orthorhombic manganites, such as HoMnO3, TbMnO3 and YMnO3, showing large GdFeO3-like distortions. Our results suggest that the AFM-E type…