相关论文: Ab initio computation of d-d excitation energies i…

We combine high-resolution resonant inelastic x-ray scattering with cluster calculations utilizing a recently derived effective magnetic scattering operator to analyze the polarization, excitation energy, and momentum dependent excitation…

With wavefunction-based electronic-structure calculations we determine the Cu d-d excitation energies in quasi-one-dimensional spin-chain and ladder copper oxides. A complete set of local excitations has been calculated for cuprates with…

We measured high resolution Cu $L_3$ edge resonant inelastic x-ray scattering (RIXS) of the undoped cuprates La$_2$CuO$_4$, Sr$_2$CuO$_2$Cl$_2$, CaCuO$_2$ and NdBa$_2$Cu$_3$O$_6$. The dominant spectral features were assigned to $dd$…

Multi-band Mott insulators with moderate spin-orbit and Hund's coupling are key reference points for theoretical concept developments of correlated electron systems. The ruthenate Mott insulator Ca$_{2}$RuO$_{4}$ has therefore been…

Electronic structure calculations on the low dimensional spin-1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital…

The electronic structure of NdVO3, YVO3 has been investigated as a function of sample temperature using resonant inelastic soft x-ray scattering at the V L3-edge. Most of the observed spectral features are in good agreement with an atomic…

Two-dimensional (2D) van der Waals (vdW) magnetic $3d$-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report…

We demonstrate that the cubic antifluorite-type halides K$_2$OsCl$_6$, K$_2$OsBr$_6$, and Rb$_2$OsBr$_6$ are excellent realizations of non-magnetic J=0 compounds. The magnetic susceptibility shows the corresponding Van-Vleck type behavior…

To determine the strength of essential electronic and magnetic interactions in the iridates Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$ - potential platforms for high-temperature superconductivity - we use many-body techniques from wavefunction-based…

We have studied the electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl using photoemission spectroscopy and density functional theory including local Coulomb repulsion. From calculated exchange integrals and the…

We report a resonant inelastic x-ray scattering study of electronic excitations in Li_2CuO_2, an insulating compound comprised of ribbons of edge-sharing copper-oxygen chains. Three excitations, which show little dependence on momentum…

We present Ru $L_3$-edge resonant inelastic x-ray scattering (RIXS) measurements of spin-orbit and d-d excitations in exfoliated nanolayers of the Kitaev spin-liquid candidate RuCl$_3$. Whereas the spin-orbit excitations are independent of…

We present electron spin resonance data of Ti$^{3+}$ (3$d^1$) ions in single crystals of the novel layered quantum spin magnet TiOCl. The analysis of the g tensor yields direct evidence that the d_{xy} orbital from the t_{2g} set is…

Generic low-energy spectral features related to $d$-$d$ excitations in nearly cubic vanadium perovskites are predicted for the expected $L$-edge resonant inelastic X-ray scattering (RIXS) measurements. Model Hamiltonian describing local…

Magnetic properties of Mott-Hubbard insulators are determined by superexchange interactions mediated by the high-spin (HS) and low-spin (LS) intersite d-d charge excitations, which can be associated with the HS- and LS-Hubbard subbands in…

We study the magnetic order and excitations in strong spin-orbit coupled, Van Vleck-type, $d^4$ Mott insulators on a square lattice. Extending the previous work, we include the tetragonal crystal field splitting and explore its effects on…

The theoretical dispersion of higher fold excitations are typically governed by space group symmetry. However, physical factors affecting local structural and electronic environment such as atomic arrangement, orbital overlaps, etc.,…

In a certain regime of low carrier densities and strong correlations, electrons can crystallize into a periodic arrangement of charge known as Wigner crystal. Such phases are particularly interesting in one dimension (1D) as they display a…

The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus…

Low-energy electron excitation spectra were measured on a single crystal of a typical iron-based superconductor PrFeAsO$_{0.7}$ using resonant inelastic X-ray scattering (RIXS) at the Fe-$L_3$ edge. Characteristic RIXS features are clearly…