Related papers: Multiplet effects in orbital and spin ordering phe…
We investigate the effect that Rashba spin-orbit coupling has on the low energy behaviour of a two dimensional magnetic impurity system. It is shown that the Kondo effect, the screening of the magnetic impurity at temperatures T < T_K, is…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
We report the existence of a phase transition at high temperature in the 3D Kitaev candidate material, $\beta$-Li$_2$IrO$_3$. We show that the transition is bulk, intrinsic and orders a tiny magnetic moment with a spatially anisotropic…
Starting from the multiorbital Hubbard model for the t2g-bands of RTiO3 (R= Y, Gd, Sm, and La), where all parameters have been derived from the first-principles calculations, we construct an effective superexchange (SE) spin model, by…
We investigate the phase diagrams of the spin-orbital $d^9$ Kugel-Khomskii model for increasing system dimensionality: from the square lattice monolayer, via the bilayer to the cubic lattice. In each case we find strong competition between…
Orbital degrees of freedom shape many of the properties of a wide class of Mott insulating, transition metal oxides with partially filled 3d-shells. Here we study orbital ordering transitions in systems where a single electron occupies the…
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…
We carried out temperature-dependent (20 - 550 K) measurements of resonant inelastic X-ray scattering on LaCoO$_3$ to investigate the evolution of its electronic structure across the spin-state crossover. In combination with charge-transfer…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
We merge advanced ab initio schemes (standard density functional theory, hybrid functionals and the GW approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic,…
We employ the dynamical mean-field approximation to study the magnetic properties of a model relevant for the dilute magnetic semiconductors. Our model includes the spin-orbit coupling on the hole bands, the exchange interaction, and the…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that…
Recent experiments have discovered multipolar orders in a variety of $d$-orbital Mott insulators. Motivated by uncovering the exchange interactions which underlie octupolar order proposed in the osmate double perovskites, we study a…
We use exact diagonalization combined with mean-field theory to investigate the phase diagram of the spin-orbital model for cubic vanadates. The spin-orbit coupling competes with Hund's exchange and triggers a novel phase, with the ordering…
Local structural measurements have been performed on hexagonal HoMnO3 in order to ascertain the specific changes in bond distances which accompany magnetic ordering transitions. The transition from paramagnetic to the antiferromagetic…
Measuring the magnetoresistance (MR) of ultraclean {\it GaAs} two-dimensional holes in a large $r_s$ range of 20-50, two striking behaviors in relation to the spin-orbit coupling (SOC) emerge in response to strong electron-electron…
FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…
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 discuss spin and orbital ordering in the twofold orbital degenerate superexchange model in three dimensions relevant to perovskite transition metal oxides. We focus on the particular point on the classical phase diagram where orbital…
We study the effective spin-orbital model derived for the d9 ions in a three-dimensional perovskite lattice, as in KCuF_3, where at each site the doubly degenerate eg orbitals contain a single hole. The model describes the superexchange…