相关论文: Localized 4f States and Dynamic Jahn-Teller Effect…

Using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA) correlation functionals, the electronic and magnetic structures of cubic BaFeO$_{3}$ in the ferromagnetic (FM) and…

We report inelastic neutron scattering experiments performed to investigate the low energy magnetic excitations on single crystals of the heavy-fermion superconductor PrOs$_{4}$Sb$_{12}$. The observed excitation clearly softens at a wave…

The Jahn-Teller effect explains distortions and non-degenerate energy levels in molecular and solid-state physics via a coupling of effective spins to collective bosons. Here we propose and theoretically analyze the quantum simulation of a…

We calculate the local density of states of a two-dimensional electron system under strong crossed magnetic and electric fields. We assume a strong perpendicular magnetic field which, in the absence of in-plane electric fields and collision…

We report on neutron diffraction, thermal expansion, magnetostriction, dielectric, and specific heat measurements on polycrystalline FeCr2S4 in external magnetic fields. The ferrimagnetic ordering temperatures $T_{\mathrm{C}}\approx 170$ K…

As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…

In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…

Lanthanide 4f electrons are strongly influenced by spin-orbit coupling, resulting in well-defined J multiplets, which are further split by the crystalline electric field in condensed matter. While the anisotropy of 4f electrons is closely…

Interplay of spin-orbit coupling and vibronic coupling on heavy $d^1$ site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-orbital-lattice entangled states is found comparable to or…

The correlated band theory implemented as a combination of the local density approximation with the exact diagonalization of the Anderson impurity model is applied to PuO$_2$. We obtain an insulating electronic structure consistent with the…

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…

The Jahn-Teller effect is a fascinating and ubiquitous phenomenon in modern quantum physics and chemistry. We propose a class of oxides with melilite structure Ba$_2$TGe$_2$O$_7$ (T=V,Ni) where Jahn-Teller distortions are the main…

The reflectivity of single-crystalline CoO has been studied by optical spectroscopy for wave numbers ranging from 100 to 28,000\wn and for temperatures 8 $< T <$ 325 K\@. A splitting of the cubic IR-active phonon mode on passing the…

The neutron transition densities of the $2^+-8^+$ levels in $^{90}$Zr were extracted in the process of analysing ({\bf p},p') scattering at 400 Mev. Its comparison with the proton transition densities for these levels was undertaken. The…

We performed ultrasonic measurement on the rare-earth intermetallic compound PrInAg_2 to examine the quadrupolar Kondo effect associated with the non-Kramers Gamma_3 doublet ground state. The characteristic softening of the elastic constant…

The evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca,Sr,Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory and Monte Carlo…

Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced…

Neutron and x-ray diffraction techniques have been used to study the competing long and short-range polar order in the relaxor ferroelectric Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) under a [111] applied electric field. Despite reports of a…

In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…

Jahn-Teller effect (JTE) widely exists in polyatomic systems including organic molecules, nano-magnets, and solid-state defects. Detecting the JTE at single-molecule level can provide unique properties about the detected individual object.…