Related papers: Relativistic effects in the electronic structure f…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
Spin-polarization is known to lead to important {\it magnetic} and {\it optical} effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling {\it structural} selectivity in compounds and alloys. Here we…
Spin-orbit effects on electron-electron interaction are studied theoretically. The corrections to the Coulomb interaction of quantum well electrons induced by the spin-orbit coupling are derived. The developed theory is applied to calculate…
A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable to that of light in a vacuum. In this study, we utilized the…
We have developed the crystal-field approach with strong electron correlations, extended to the Quantum Atomistic Solid-State theory (QUASST), as a physically relevant theoretical model for the description of electronic and magnetic…
We have performed full-relativistic density functional theory calculations to study the geometry and binding energy of different isomers of free platinum clusters Pt$_{n}$ ($n=4-6$) within the spin multiplicities from singlet to nonet. The…
Relativistic close coupling calculations are reported for unified electronic recombination of (e + C IV) including non-resonant and resonant recombination processes, radiative and dielectronic recombination (RR and DR). Detailed comparison…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…
We have studied in detail the electronic structure of IrO$_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t$_{2g}$ states at…
We analyze the effective electron-electron interaction in a two dimensional polarized paramagnetic system. The spin degree of freedom, s, is manifestly present in the expressions of spin dependent local field factors that describe the short…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
The effects of a spin-orbit interaction on transition-metal ions of (4d)^3- and (5d)^3 -based oxides in which three electrons occupy t_{2g} orbitals are studied. The amplitude of the magnetic moment of d electrons on the 5d and 4d orbitals…
We consider the effect of electron-electron interaction on the density of states of disordered paramagnetic conductor in the presence of spin accumulation and magnetic field. We show that interaction correction to electron density of states…
We show that the pair spin-orbit interaction (PSOI) created by the Coulomb fields of interacting electrons leads to the appearance of an unconventional correlated electronic state in two-dimensional materials with the large Rashba effect.…
We study theoretically the electronic states in a $5d$ transition metal oxide Na$_2$IrO$_3$, in which both the spin-orbit interaction and the electron correlation play crucial roles. Tight-binding model analysis together with the…
In this study, I compute the static dipole polarizability of main-group elements using the finite-field method combined with relativistic coupled-cluster and configuration interaction simulations. The computational results closely align…