Related papers: Ab-initio methods for spin-transport at the nanosc…

We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…

We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…

In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The…

The electron spin transport in condensed matter, Spintronics, is a subject of rapidly growing interest both scientifically and from the point of view of applications to modern and future electronics. In many cases the electron spin…

We present a theoretical study of the spin transport properties of mono-atomic magnetic chains with a focus on the spectroscopical features of the I-V curve associated to spin-flip processes. Our calculations are based on the s-d model for…

Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display…

With the increasing demand for low-power electronics, nanomagnetic devices have emerged as strong potential candidates to complement present day transistor technology. A variety of novel switching effects such as spin torque and giant spin…

We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…

We review from a theoretical perspective the emerging field of spintronics where active control of spin transport and dynamics in electronic materials may provide novel device application possibilities. In particular, we discuss the quantum…

Colloidal nanoparticles developed as interesting objects to establish two- or three-dimensional super-structures with properties not known from conventional bulk materials. Beyond, the properties can be tuned and quantum effects can be…

We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…

Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals are distinguished by band crossings that extend along…

Nanomagnets form the building blocks for a gamut of miniaturized energy-efficient devices including data storage, memory, wave-based computing, sensors and biomedical devices. They also offer a span of exotic phenomena and stern challenges.…

We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…

Traditionally, the understanding of quantum transport, coherent and ballistic1, relies on the measurement of macroscopic properties such as the conductance. While powerful when coupled to statistical theories, this approach cannot provide a…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

We study magnetization transport at high temperatures in several spin ladder systems as well as in next-nearest-neighbor coupled spin chains. In the integrable ladder considered we analytically show that the transport is ballistic in…

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…

We summarize semiclassical modeling methods, including drift-diffusion, kinetic transport equation and Monte Carlo simulation approaches, utilized in studies of spin dynamics and transport in semiconductor structures. As a review of the…

In this article we briefly review the current state of the experimental research on spin polarized transport in organic semiconductors. These systems, which include small molecular weight compounds and polymers, are central in the rapidly…