Related papers: First-principles determined charge and orbital int…
The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO$_{3}$. The correct ground state is found, which is antiferro orbitally ordered with the spin magnetic moments antiferromagnetically…
A microscopic understanding of magnetoelectricity, i.e. the coupling between magnetic (electric) properties and external electric (magnetic) fields, is a crucial milestone for future generations of electrically-controlled spintronic…
The rich phenomenology engendered by the coupling between the spin and orbital degrees of freedom has become appreciated as a key feature of many strongly-correlated electron systems. The resulting emergent physics is particularly prominent…
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridging atoms/groups. Here we show that explicit consideration of…
The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…
We study the spin ordering within the 3-leg ladders present in the oxyborate Fe(3)O(2)BO(3) consisting of localized classical spins interacting with conduction electrons (one electron per rung). We also consider the competition with…
First principle density functional theory (DFT) calculations on the high temperature phase of layered triangular lattice system NaTiO$_2$ have revealed that there exists a collective electronic state energetically close to the ground state…
We derive a realistic microscopic model for doped colossal magnetoresistance manganites, which includes the dynamics of charge, spin, orbital and lattice degrees of freedom on a quantum mechanical level. The model respects the SU(2) spin…
The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF), is studied within a model derived from the spin density wave picture of layered transition metal oxides. A novel numerical…
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…
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian.…
We study a one-dimensional extended Hubbard model with longer-range Coulomb interactions at quarter-filling in the strong coupling limit. We find two different charge-ordered ground states as the strength of the longer range interactions is…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
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…
Triangular-lattice systems attract a lot of attention due to various frustration-induced and strongly correlated effects. Here, we focus on the charge-ordering phenomenon by means of investigation of the extended Hubbard model with…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
We study finite-temperature magnetic phases of three-component mixtures of ultracold fermions with repulsive interactions in optical lattices with simple cubic or square geometry by means of dynamical mean-field theory (DMFT). We focus on…
We introduce a microscopic model which unravels the physical mechanisms responsible for the observed phase diagram of the $R$VO$_3$ perovskites. It reveals a nontrivial interplay between superexchange, the orbital-lattice coupling due to…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…