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We theoretically study the coupling of electric charge and spin polarization in an equilibrium and nonequilibrium electric transport across a two dimensional Josephson configuration comprised of disordered surface channels of a three…
I propose the emergence of the spin-orbital-coupled vector chirality in a non-frustrated Mott insulator with the strong spin-orbit coupling due to $ab$-plane's inversion-symmetry (IS) breaking. I derive the superexchange interactions for a…
We explore topological electronic structure of magnetic phases in a multi-orbital Hubbard model with spin-orbit interactions. To account for more general antiferromagnetic orders that go beyond the collinear N\'eel order, two different…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
For 4$d^1$ and 5$d^1$ spin-orbit-coupled electron configurations, the notion of nonmagnetic j=3/2 quartet ground state discussed in classical textbooks is at odds with the observed variety of magnetic properties. Here we throw fresh light…
We report the observation of an antipolar phase in cubic GaNb$_4$S$_8$ driven by an unconventional microscopic mechanism, the cooperative Jahn-Teller effect of Nb$_4$S$_4$ molecular clusters. The assignment of the antipolar nature is based…
We present the results of high-field magnetization and muon-spin relaxation measurements on the coordination polymer CuF_2(H_2O)_2(pyrazine) in pressures up to 22.5 kbar. We observe a transition from a quasi-two-dimensional to a…
We study the influence of external pressure on the electronic and magnetic structure of EuMnO3 from first-principles calculations. We find a pressure-induced insulator-metal transition at which the magnetic order changes from A-type…
The experimental observation of multiferroic behavior in perovskite manganites with a spiral spin structure demands to clarify the origin of these magnetic states and their relation to ferroelectricity. We show that spin-spiral phases with…
By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the…
We present a theoretical study of a possibility of superconductivity in a three dimensional molecular conductor in which the interaction between electrons in doubly degenerate molecular orbitals and an {\em intra}molecular vibration mode is…
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 propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO$_3$ that treats charge, spin, orbital, and lattice degrees of freedom on equal footing. All model parameters, including the on-site interactions…
We study from \textit{ab~initio} density functional theory calculations the structural and magnetic properties of the crystal KCoF$_3$. We found that the experimentally reported cubic to tetragonal phase transition is due to an electronic…
The Jahn-Teller (JT) distortion that can remove electronic degeneracies in partially occupied states and results in systematic atomic displacements is a common underlying feature to many of the intriguing phenomena observed in 3d…
The lacunar spinel GaNb$_4$Se$_8$ is a tetrahedral cluster Mott insulator where spin-orbit coupling on molecular orbitals and Jahn-Teller energy scales are competitive. GaNb$_4$Se$_8$ undergoes a structural and anti-polar ordering…
The Jahn-Teller model with $E\otimes\beta$ electron-phonon coupling and local (Hubbard-like) Coulomb interaction is considered to describe a lattice system with two orbitals per site at half filling. Starting from a state with one electron…
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,…
We investigate the low-temperature magnetic and quantum properties of hexanuclear Fe$^ {3+}_6$ complexes under an external magnetic field. We primarily study the impact of competing exchange interactions and their asymmetries induced by the…
We investigate the electronic structure and magnetic properties of a $J_\text{eff} = 1/2$ iridate Ca$_4$IrO$_6$ and the implications of doping electrons and holes using ab initio density functional theory. Our calculations considering…