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

We present a comprehensive study of the spin excitations - as measured by the dynamical spin structure factor $S(q,\omega)$ - of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state…

Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…

High-energy, local multiplet excitations of the d-electrons are revealed in our inelastic neutron scattering measurements on the prototype magnetic insulator NiO. These become allowed by the presence of both non-zero crystal field and…

There are indications that some high temperature unconventional superconductors have a "complex" d-wave order parameter (with an admixture of s-wave) leading to nonzero energy gap. Since the coherence length is short and the Fermi energy is…

Vanadium dioxide is of broad interest as a spin-1/2 electron system that realizes a metal-insulator transition near room temperature, due to a combination of strongly correlated and itinerant electron physics. Here, resonant inelastic X-ray…

We report on the observation of orbital excitations in YVO3 by means of resonant inelastic x-ray scattering (RIXS) at energies across the vanadium L3 and oxygen K absorption edges. Due to the excellent experimental resolution we are able to…

Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4$d$ system $\alpha$-RuCl$_3$ has recently come into view as a candidate Kitaev system,…

Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5d transition metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition,…

We report momentum resolved charge excitations in a one dimensional (1-D) Mott insulator studied using high resolution (~ 325 meV) inelastic x-ray scattering over the entire Brillouin zone for the first time. Excitations at the insulating…

The magnetic dilution of Vanadyl phthalocyanine (VOPc) within the isostructural diamagnetic Titanyl phthalocyanine (TiOPc) affords promising molecular spin qubit platforms for solid-state quantum computing. The development of quantitative…

The notoriously small $X ^3\Pi-a ^1\Sigma^+$ excitation energy of the BN diatomic has been calculated using high-order coupled cluster methods. Convergence has been established in both the 1-particle basis set and the coupled cluster…

It has long been argued that the minimal model to describe the low-energy physics of the high-Tc superconducting cuprates must include copper states of other symmetries besides the canonical x2-y2 one, in particular the z2 orbital.…

We perform ultrasound velocity measurements on a single crystal of nearly-metallic spinel Co$_{1.21}$V$_{1.79}$O$_4$ which exhibits a ferrimagnetic phase transition at $T_C \sim$ 165 K. The experiments reveal a variety of elastic anomalies…

We present an exact diagonalization study of the low energy singlet and triplet states for both 1D and 2D t-J model. A scan of the parameter ratio J/t shows that for nearly all low energy states in both 1D and 2D the excitation energy takes…

Layered van der Waals (vdW) magnetic materials have attracted significant research interest to date. In this work, we employ the first-principles many-body perturbation theory to calculate excited-state properties of a prototype vdW magnet,…

Nanostructures, such a quantum dots or nanoparticles, made of three-dimensional topological insulators (3DTIs) have been recently attracting increasing interest, especially for their optical properties. In this paper we calculate the energy…

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…

Motivated by studies of coexisting electron correlation and spin-orbit coupling effect in Na$_2$IrO$_3$ and a recent experiment of its 4d analogue Li$_2$RhO$_3$, we performed first-principles calculations of the rhodium oxide compound. The…

The strongly correlated insulator Ca$_{2}$RuO$_4$ is considered as a paradigmatic realization of both spin-orbital physics and a band-Mott insulating phase, characterized by orbitally selective coexistence of a band and a Mott gap. We…

Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…