Related papers: Real-space first-principles approach to orbitronic…
Establishing the conditions under which orbital, spin and lattice-pseudospin degrees of freedom are mutually coupled in realistic nonequilibrium conditions is a major goal in the emergent field of graphene spintronics. Here, we use…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
The use of the spin Hall effect and its inverse to electrically detect and manipulate dynamic spin currents generated via ferromagnetic resonance (FMR) driven spin pumping has enabled the investigation of these dynamically injected currents…
The generation of spin and orbital currents is of crucial importance in the field of spin-orbitronics. In this work, using relativistic density functional theory and the Kubo linear-response formalism, we systematically investigate the spin…
We present a framework for analyzing Mott insulators using a material-based tight-binding model. We start with a realistic multiorbital Hubbard model and derive an effective model for the localized electrons through the second-order…
The emergence of the orbital degree of freedom in modern orbitronics offers a promising alternative to heavy metals for the efficient control of magnetization. In this context, identifying interfaces that exhibit orbital-momentum locking…
We use quantum mechanical scattering calculations implemented in a basis of tight-binding muffin-tin orbitals to calculate nonequilibrium spin and orbital currents in transition metals with a view to understanding the length scale on which…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
In recent work, we initiated a research program aimed at the systematic investigation of quantum superintegrable systems describing the interaction of two non-relativistic spin-$1/2$ particles in three-dimensional Euclidean space. In that…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
Controlling the motion of macroscopic oscillators in the quantum regime has been the subject of intense research in recent decades. In this direction, opto-mechanical systems, where the motion of micro-objects is strongly coupled with laser…
A first principles approach, based on the real space multiple scattering Green's function method, is presented for spin- and angle-resolved resonant photoemission from magnetic surfaces. It is applied to the Fe(010) valence band…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space based LS (grid LS) method, the ratio…
The utilization of terahertz (THz) emission spectroscopy in femtosecond photoexcited spintronic heterostructures has emerged as a versatile tool for investigating ultrafast spin-transport in a noncontact and non-invasive manner. However,…
In order to explore the spin accumulation, evaluating the spin galvanic and spin Hall effect, we utilize the semi-classical Boltzmann equation based on input from the relativistic Korringa-Kohn-Rostoker Green's function method, within the…
We review a unified approach for computing: (i) spin-transfer torque in magnetic trilayers like spin-valves and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces; and (ii) spin-orbit torque in…
We present a self-consistent electronic structure calculation method based on the {\it Exact Muffin-Tin Orbitals} (EMTO) Theory developed by O. K. Andersen, O. Jepsen and G. Krier (in {\it Lectures on Methods of Electronic Structure…