相关论文: DFT Calculations as a Tool to Analyse Quadrupole S…

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero…

An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…

We report measurements and theoretical calculations of the fine-structure splittings in all three $1s2s\,^3\!S_1\rightarrow\,1s2p\,^3\!P_{0,1,2}$ transitions in the heliumlike systems of the isotopes $^{12,13,14}$C. The metastable triplet…

e have calculated the spin-orbit (SO) splitting $\Delta_{SO}=\epsilon (\Gamma_{8v}) - \epsilon (\Gamma_{7v})$ for all diamond-like group IV and zinc-blende group III-V, II-VI, and I-VII semiconductors using the full potential linearized…

The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…

In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…

In this report, electric quadrupole corrections to the two neutron removal cross section measured in heavy ion collisions are estimated for $^{197}$Au and $^{59}$Co targets. The quadrupole process is assumed to proceed primarily through…

We report the results of recent measurements of the spectroscopic quadrupole moments of high-spin isomers. For the K=35/2- five-quasiparticle isomer in 179W we measured Q_s=4.00(+0.83)(-1.06)eb. It corresponds to a smaller deformation…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

Realization of efficient spin-orbit torque switching of the N\'eel vector in insulating antiferromagnets is a challenge, often complicated by spurious effects. Quantifying the spin-orbit torques in antiferromagnet/heavy metal…

It is known, that at high energies of ions (more than 10 MeV for light ions) the focusing by magnetic quadrupole fields is most effective, whereas at small energies (less than 1 MeV) - the focusing by electrical quadrupole fields. At…

Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a…

We consider finite approximations of a fractal generated by an iterated function system of affine transformations on $\mathbb{R}^d$ as a discrete set of data points. Considering a signal supported on this finite approximation, we propose a…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

Using Path Integral Monte Carlo we have calculated exchange frequencies as electrons undergo ring exchanges in a ``clean'' 2d Wigner crystal as a function of density. The results show agreement with WKB calculations at very low density, but…

The dynamical susceptibility of strongly correlated electronic systems can be calculated within the framework of the dynamical mean-field theory (DMFT). The required measurement of the four-point vertex of the auxiliary impurity model is…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

We explore the quantum pseudospin-1 pyrochlore magnet featuring Fe$^{2+}$-based spinel oxides that addresses the formation of amplitude-modulated spin-density waves. We propose that the relatively small spin-orbit coupling and the small…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…