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

Spin-orbit splitting is an essential ingredient for our understanding of the shell structure in nuclei. One of the most important advantages of relativistic mean-field (RMF) models in nuclear physics is the fact that the large spin-orbit…

We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion…

The theoretical aspects of spin-rotation coupling are presented. The approach is based on the general covariance principle. It is shown that the gyrogravitational ratio of the bare spin-1/2 and the spin-1 particles is equal unity. That is…

We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…

In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…

Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral…

Given growing interest in optical-frequency magnetic dipole transitions, we use intermediate coupling calculations to identify strong magnetic dipole emission lines that are well suited for experimental study. The energy levels for all…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

Spin crossover of iron is of central importance in solid Earth geophysics. It impacts all physical properties of minerals that altogether constitute $\sim 95$ vol\% of the Earth's lower mantle: ferropericlase [(Mg,Fe)O] and Fe-bearing…

Full $d$-manifold DMFT with numerically exact solvers has remained computationally prohibitive for spin-orbit materials due their scaling and severe sign problem, forcing the community to rely on simplified one- and three-band models that…

We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case…

We propose and analyze a new method for manipulation of a heavy hole spin in a quantum dot. Due to spin-orbit coupling between states with different orbital momenta and opposite spin orientations, an applied rf electric field induces…

We present a detailed comparison of the self-consistent calculations based on the Hartree-Fock and the spin density functional theory for a spit-gate quantum wire in the IQH regime. We demonstrate that both approaches provide qualitatively…

Cross sections for the 90,92,94Zr(p,n) reactions were measured at energies of 79.2 and 119.4 MeV. A phenomenological model was developed to describe the variation with bombarding energy of the position of the L=1 peak observed in these and…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

Fe-gluconate was studied by means of the M\"ossbauer spectroscopy in the temperature interval of 80-305K. The measured spectra were analyzed in terms of two subspectra and, alternatively, two distributions of the quadrupole splitting. The…

We present results of systematic calculations of the isospin-symmetry-breaking corrections to the superallowed I=$0+,T=1 --> I=0+,T=1 beta-decays, based on the self-consistent isospin- and angular-momentum-projected nuclear density…

We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…