Related papers: Spin Current Density Functional Theory of the Quan…

By using an extended mean-field theory, we study the phase diagram of the topological Kondo lattice model on the honeycomb lattice at half-filling in which the conduction electrons are described by the Haldane model. Besides the…

Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…

Single crystals of the organic charge-transfer salts $\alpha$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ have been studied using Hall-potential measurements ($M=$K) and magnetization experiments ($M$ = K, Rb). The data show that two types of screening…

The spin-momentum locking at the Dirac surface state of a topological insulator (TI) offers a distinct possibility of a highly efficient charge-to-spin current (C-S) conversion compared with spin Hall effects in conventional paramagnetic…

Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…

Here, we present a detailed study on the temperature and angular dependence of the Shubnikov-de-Haas (SdH) effect in the semi-metal WTe$_2$. This compound was recently shown to display a very large non-saturating magnetoresistance which was…

Using the tight-binding model and density functional theory, the topological invariant of the two-dimensional (2D) group III-V and IV-IV compounds are studied in the absence and the presence of an external perpendicular electric field and…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a…

A family of V-based kagome metals AV$_3$Sb$_5$ (A = Cs, Rb, K) presents an intriguing platform for exploring the interplay of time-reversal symmetry breaking, nontrivial topological bands, and electron correlations, resulting in a range of…

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…

We introduce the concept of bond spin current, which describes the spin transport between two sites of the lattice model of a multiterminal spin-orbit (SO) coupled semiconductor nanostructure, and express it in terms of the spin-dependent…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…

The Quantum Hall Effect of Field Induced Spin Density Wave Phases is accounted for within a weak coupling theory which assumes that in the relevant low temperature part of the phase diagram the quasi one dimensional conductor is well…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

The ultra-fast demagnetization of small iron clusters initiated by an intense optical excitation is studied with time-dependent spin density functional theory (TDSDFT). In particular we investigate the effect of the spin-orbit interaction…

Using a semiclassical approach that simultaneously incorporates the spin Hall effect (SHE), spin diffusion, quantum well states, and interface spin-orbit coupling (SOC), we address the interplay of these mechanisms as the origin of the…

The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense…