Related papers: Structural Relaxation of Materials with Spin-Orbit…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We investigate the proximity effect in diffusive superconducting hybrid structures with a spin-orbit (SO) coupling. Our study is focused on the singlet-triplet conversion and the generation of long-range superconducting correlations in…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…
We use density functional theory to investigate effects of spin-orbit coupling and single-stripe-type antiferromagnetic (sAFM) ordering on the crystal structure and electronic properties of SmFeAsO. The results indicate that AFM ordering…
The 5$\textit{d}$ transition-metal oxides provide an intriguing platform for generating an efficient spin current due to a unique electronic structure dominated by 5d electrons with strong spin-orbit coupling. Here, we report on the effect…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
Spin-orbit coupling (SOC) leads to splitting of otherwise spin-degenerate bands in noncentrosymmetric materials, even if time-reversal symmetry is present. While this gives rise to well-known phenomena such as the Rashba and Dresselhaus…
We analyze the ground state energy and spin of quantum dots obtained from spin density functional theory (SDFT) calculations. First, we introduce a Strutinsky-type approximation, in which quantum interference is treated as a correction to a…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Spin-orbit coupling (SOC) is a key interaction in spintronics, allowing an electrical control of spin or magnetization and, vice versa, a magnetic control of electrical current. However, recent advances have revealed much broader…
Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
We investigate the spin-orbit coupling (SOC) effects on the electronic structures and semi-classic transport coefficients of half-Heusler $\mathrm{ANiB}$ (A=Ti, Hf, Sc, Y; B=Sn, Sb, Bi) by using generalized gradient approximation (GGA).…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
Spintronics---the all-electrical control of the electron spin for quantum or classical information storage and processing---is one of the most promising applications of the two-dimensional material graphene. Although pristine graphene has…