Related papers: Ab initio analysis of the tight-binding parameters…
A Kitaev-Heisenberg-J2-J3 model is proposed to describe the Mott-insulating layered iridates A2IrO3 (A=Na,Li). The model is a combination of the Kitaev honeycomb model and the Heisenberg model with all three nearest neighbor couplings J1,…
We study the spin-1 pyrochlore material NaCaNi$_2$F$_7$ with a combination of molecular dynamics simulations, stochastic dynamical theory and linear spin wave theory. The dynamical structure factor from inelastic neutron scattering is well…
Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…
We have investigated the electronic structure of the transition metal oxide Ca3Ru2O7 within density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
Recent advances in Kitaev materials have highlighted their potential to host Majorana fermions without or high-temperature of superconductivity. In this research, we propose $Li_2IrO_3$ as a promising High-temperature superconducting…
The unconventional magnetotransport at the interface between transition-metal oxides $LaAlO_3$ (LAO) and $SrTiO_3$ (STO) is frequently related to mobile electrons interacting with localized magnetic moments. However nature and properties of…
We study two Heisenberg-Kitaev t-J-like models on a honeycomb lattice, focusing on the zigzag magnetic phase of Na$_2$IrO$_3$, and investigate hole motion by exact diagonalization and variational methods. The spectral functions are quite…
Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
Open-shell non-rigid molecular systems exhibiting an internal rotation are likely candidates for a coupling between the spin angular momentum of the unpaired electron and the torsional motion. This electron spin-torsion coupling lacked both…
Cobaltates with 3$d$ based layered honeycomb structure were recently proposed as Kitaev magnets and putative candidates to host the long-sought Kitaev spin liquid. Here we present inelastic neutron scattering results down to 50 mK for…
We present a thorough experimental study of the three-dimensional hyperhoneycomb Kitaev magnet $\beta$-Li$_2$IrO$_3$, using a combination of inelastic neutron scattering (INS), time-domain THz spectroscopy, and heat capacity measurements.…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
The combination of geometric frustration, extended hopping, spin-orbit coupling, and a disordered magnetic ground state make NaRuO$_{2}$ an attractive Heisenberg-Kitaev candidate material. Historically, NaRuO$_2$ has been a challenging…
Motivated by the recent experimental observation of a Mott insulating state for the layered Iridate Na2IrO3, we discuss possible ordering states of the effective Iridium moments in the presence of strong spin-orbit coupling and a magnetic…
In so-called $j_\mathrm{eff} = 1/2$ systems, including some iridates and ruthenates, the coherent superposition of $t_\mathrm{2g}$ orbitals in the ground state gives rise to hopping processes that strongly depend on the bond geometry.…
It has recently been proposed that Na4Ir3O8 is a weak Mott insulator at ambient pressure, supporting a three-dimensional spin liquid phase with a spinon Fermi surface. This proposal is consistent with recent experimental findings that the…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
We claim that for calculations of the electronic structure of 3d oxides very strong electron correlations have to be taken into account similarly to those assumed in many-electron crystal field approach. For Co3+ ions in NaxCoO2.yH2O there…
Modifications of spin-splitting dispersion relations and density of states for electrons in non-symmetric heterostructures under in-plane magnetic field are studied within the envelope function formalism. Spin-orbit interactions, caused by…