Related papers: Real-space first-principles approach to orbitronic…
We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and…
Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…
The enhancement of the spin-space symmetry from the usual $\mathrm{SU}(2)$ to $\mathrm{SU}(N)$ with $N>2$ is promising for finding nontrivial quantum spin liquids, but the realization of $\mathrm{SU}(N)$ spin systems in real materials is…
Spatial behavior of spin transport in a Sierpinski gasket fractal is studied from two dimensions to quasi-one dimension subject to the Rashba spin-orbital coupling. With two normal metal leads represented by self-energy matrix, discretizing…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
In this review article we describe spin-dependent transport in materials with spin-orbit interaction of Rashba type. We mainly focus on semiconductor heterostructures, topological insulators, graphene and hybrid structures involving…
We derive the first order phase space dependence of spin-orbit motion of a particle in an accelerator by expanding the Thomas-BMT equation. Different forms can be found in the literature and we show how these are related, and care is taken…
We introduce a linear-scaling real-space methodology to compute time-resolved electrical responses of materials driven far from equilibrium, with energy relaxation and disorder treated on equal footing. Applying this approach to gapped…
The orbital angular momentum of electrons offers a promising, yet largely unexplored, degree of freedom for ultrafast, energy-efficient information processing. As the foundation of orbitronics, understanding how orbital currents propagate…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
Based on the Korringa-Kohn-Rostoker Green's function technique we present a computational scheme for calculating the electronic structure of layered systems with homogeneous spin-spiral magnetic state. From the self-consistent…
Quantum transport for different systems is investigated by developing the Kubo formula on a basis of orthogonal polynomials. Results on quantum Hall systems are presented with particular attention to metal insulator transitions and new…
Recent studies using Terahertz Time-Domain Spectroscopy (THz-TDS) with spintronic emitters as a source have revealed distinct signatures of the Rashba effect. This effect, which arises from the breaking of inversion symmetry in…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of…
We discuss a new algorithm to generate multi-scale initial conditions with multiple levels of refinements for cosmological "zoom-in" simulations. The method uses an adaptive convolution of Gaussian white noise with a real space transfer…
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…