Related papers: Superexchange Interactions in Orthorhombically Dis…
Layered perovskites Sr2IrO4 and Ba2IrO4 are regarded as the key materials for understanding the properties of magnetic relativistic insulators, mediated by the strong spin-orbit (SO) coupling. One of the most fundamental issues is to which…
Strontium titanate ($\mathrm{SrTiO_3, STO}$) dome-shaped superconducting transition temperature as a function of chemical potential, consistent with STO experiments, and shows that tunable s-wave and d-wave symmetries are modulated by…
We present the main features of the spin-orbital superexchange which describes the magnetic and optical properties of Mott insulators with orbital degrees of freedom. In contrast to the SU(2) symmetry of spin superexchange, the orbital part…
We present a first-principles investigation of magnetic exchange interactions and critical behavior in (111)-oriented (LaMnO$_3$)$_{2n}$|(SrMnO$_3$)$_n$ superlattices for $n=2,4,6$. For all superlattices under investigation, we find robust…
The fluctuation exchange, or FLEX, approximation for interacting electrons is applied to study instabilities in the standard three-band model for CuO2 layers in the high-temperature superconductors. Both intra-orbital and near-neigbor…
Earlier theoretical results on $p$-$d$ and $d$-$d$ exchange interactions for zinc-blende semiconductors with $\mathrm{Cr}^{2{+}}$ and $\mathrm{Mn}^{3{+}}$ ions are revisited and extended by including contributions beyond the dominating…
By applying Berry-phase theory for the effective half-filled Hubbard model, we derive an analytical expression for the electronic polarization driven by the relativistic spin-orbit (SO) coupling. The model itself is constructed in the…
Recent research has revealed that the Cr family perovskite ReCrO$_3$ exhibits intriguing magnetic coupling interactions within Cr pairs, which may not follow the Goodenough-Kanamori (GK) rules due to the t-e hybridization between…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…
Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin…
Starting from the Mott insulator picture for cubic vanadates, we derive and investigate the model of superexchange interactions between V$^{3+}$ ions, with nearly degenerate $t_{2g}$ orbitals occupied by two electrons each. The…
The development of room-temperature magnetic semiconductors is critical for advancing spintronic technologies, yet van der Waals magnets like CrI3 exhibit intrinsically low Curie temperatures (Tc = 45 K). This study employs first-principles…
Spin-state transitions are the hallmark of rare-earth cobaltates. In order to understand them, it is essential to identify all relevant parameters which shift the energy balance between spin states, and determine their trends. We find that…
Superexchange calculation is performed for multi-orbital band models with broken inversion symmetry. Orbital-changing hopping terms allowed by the symmetry breaking electric field lead to a new kind of orbital exchange term closely…
We carried out inelastic neutron scattering to study the spin-orbital (SO) exciton in a single crystal sample of CoTiO$_3$ as a function of temperature. CoTiO$_3$ is a honeycomb magnet with dominant XY-type magnetic interaction and an…
Motivated by recent experiments exploring the spin-orbit-coupled magnetism in $4d$- and $5d$-band transition metal oxides, we study magnetic interactions in Ir- and Rh-based compounds. In these systems, the comparable strength of spin-orbit…
A simple site-diluted classical XY model is proposed to study the magnetic properties of the ferromagnetic polycrystalline Fe[Se$_2$CN(C$_2$H$_5$)$_2$]$_2$Cl diluted with diamagnetic Zn[S$_2$CN(C$_2$H$_5$)$_2$]$_2$. An extra superexchange…
The properties of Mott insulators with orbital degrees of freedom are described by spin-orbital superexchange models, which provide a theoretical framework for understanding their magnetic and optical properties. We introduce such a model…
Motivated by the recent neutron diffraction experiment on $YVO_3$, we consider a microscopic model where each $V^{3+}$ ion is occupied by two 3d electrons of parallel spins with two fold degenerate orbital configurations. The mean field…