Related papers: Orbital Ordering in Paramagnetic LaMnO3 and KCuF3
We study the ground state orbital ordering of $LaMnO_3$, at weak electron-phonon coupling, when the spin state is A-type antiferromagnet. We determine the orbital ordering by extending to our Jahn-Teller system a recently developed Peierls…
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…
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…
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
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 two-orbital double-exchange model is employed for the study of the magnetic and orbital orders in ($R$MnO$_3$)$_n$/($A$MnO$_3$)$_{2n}$ ($R$: rare earths; $A$: alkaline earths) superlattices. The A-type antiferromagnetic order is…
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 use ab initio electronic structure calculations in combination with Monte Carlo simulations to investigate the magnetic and ferroelectric properties of bulk orthorhombic HoMnO$_3$ and ErMnO$_3$. Our goals are to explain the…
The origin of the antiferromagnetic order and puzzling properties of LaTiO_3 as well as the magnetic phase diagram of the perovskite titanates are studied theoretically. We show that in LaTiO_3, the t_{2g} degeneracy is eventually lifted by…
The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new…
To understand the orbital ordering of $LaMnO_3$ in the ground state, we study it in the A-type spin antiferromagnetic state. We calculate the two-dimensional response functions associated with the Jahn-Teller $Q_2$ and $Q_3$ distortions and…
We derive a spin-orbital model for insulating LaMnO_3 which fulfills the SU(2) symmetry of S=2 spins at Mn^{3+} ions. It includes the complete e_g and t_{2g} superexchange which follows from a realistic Mn^{2+} multiplet structure in cubic…
In view of recent controversy regarding the orbital order in the frustrated spinel ZnV2O4, we analyze the orbital and magnetic groundstate of this system within an ab initio density functional theory approach. While LDA+U calculations in…
We analyzed the possible magnetic and orbital orderings of double perovskites, using a simple extension of the double exchange model well suited for these compounds. Orbital ordering is favored by the on site repulsion at the Fe ions. We…
A-site ordered perovskites, CaCu$_3$B$_4$O$_{12}$, which are derivatives of conventional ABO$_3$ perovskites, exhibit varying electronic and magnetic properties. With the objective of examining the role of Cu in this work, we have studied…
KCrF3 represents another prototypical orbital-ordered perovskite, where Cr2+ possesses the same electronic configuration of 3d4 as that of strongly Jahn-Teller distorted Mn3+ in many CMR manganites. The crystal and magnetic structures of…
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…
We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…
Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a…