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

Single-crystal neutron inelastic scattering was performed in order to investigate the magnetic excitations in the spin gap system TlCuCl$_3$. The constant-${\bf Q}$ energy scan profiles were collected in the $a^*-c^*$ plane. Three…

We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…

We investigate the energy spectrum of a single and two electron quantum dot (QD) embedded in two dimensional electron gas at the interface between SrTiO$_3$ and LaAlO$_3$, in the presence of the external magnetic field. For this purpose the…

Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…

The guiding conception of vortex-condensation-driven Mott insulating behavior is central to the theory of the nodal liquid. We amplify our earlier description of this idea and show how vortex condensation in 2D electronic systems is a…

Shell model calculations are performed for magnetic dipole excitations in $^8{Be}$ and $^{10}{Be}$ in which all valence configurations plus $2\hbar\omega$ excitations are allowed (large space). We study both the orbital and spin…

We present results for the momentum-resolved single-particle spectral function of the low-dimensional system TiOCl in the insulating state, obtained by a combination of ab initio Density Functional Theory (DFT) and Variational Cluster (VCA)…

Mott insulating behavior is induced by strong electron correlation and can lead to exotic states of matter such as unconventional superconductivity and quantum spin liquids. Recent advances in van der Waals material synthesis enable the…

Properties of low-energy excitations in one-dimensional superconductors and density-wave systems are examined by the bosonization technique. In addition to the usual spin and charge quantum numbers, a new, independently measurable attribute…

We have investigated the electronic structure of Sr2IrO4 within the density-functional theory using the generalized gradient approximation while taking into account strong Coulomb correlations in the framework of the fully relativistic…

The electrodynamic response of organic spin liquids with highly-frustrated triangular lattices has been measured in a wide energy range. While the overall optical spectra of these Mott insulators are governed by transitions between the…

Based on density functional calculation with LDA+U method, we propose that hypothetical Osmium compounds such as CaOs2O4 and SrOs2O4 can be stabilized in the geometrically frustrated spinel crystal structure. They also show some exotic…

The honeycomb compound $\alpha$-RuCl$_3$ is widely discussed as a proximate Kitaev spin-liquid material. This scenario builds on spin-orbit entangled $j = 1/2$ moments arising for a $t_{2g}^5$ electron configuration with strong spin-orbit…

Manipulating the orbital state in a strongly correlated electron system is of fundamental and technological importance for exploring and developing novel electronic phases. Here, we report an unambiguous demonstration of orbital occupancy…

High-T$_c$ superconductivity has recently been discovered in Ruddlesden-Popper phase nickelates under pressure, where the low-energy electronic structure is dominated by Ni $d_{x^2 - y^2}$ and $d_{z^2}$ orbitals. However, the respective…

A benchmark study has been carried out on the ground-state potential curve of the hydroxyl anion, OH^{-}, including detailed calibration of both the 1-particle and n-particle basis sets. The CCSD(T) basis set limit overestimates $\omega_e$…

Non-van der Waals two-dimensional (2D) materials derived from strongly bonded non-layered crystals have recently emerged as a novel and rising platform for nanoscale research. While uncovering and tuning their (opto-)electronic, catalytic,…

In a recent publication Larson \textit{et al.} reported remarkably clear $d$-$d$ excitations for NiO and CoO measured with x-ray energies well below the transition metal $K$ edge. In this letter we demonstrate that we can obtain an accurate…

The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…

The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of…