Related papers: Real-space first-principles approach to orbitronic…
For the technologically relevant spin Hall effect most theoretical approaches rely on the evaluation of the spin-conductivity tensor. In contrast, for most experimental configurations the generation of spin accumulation at interfaces and…
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…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
We present a real-space spectral method for computing the orbital magnetization of crystals. Starting from the commutator form of the orbital magnetization operator, we formulate an energy-resolved spectral function that is amenable to…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
This article discusses two dual approaches to spin transport in magnetic multilayers: a direct, purely quantum, approach based on a Tight-Biding model (TB) and a semiclassical approach (Continuous Random Matrix Theory, CRMT). The…
We study theoretically the manifestation of the spin-Hall effect in a two-dimensional electronic system with Rashba spin-orbit coupling via dc-transport measurements in realistic mesoscopic H-shape structures. The Landauer-Buttiker…
We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
The fabrication of bismuthene on top of SiC paved the way for substrate engineering of room temperature quantum spin Hall insulators made of group V atoms. We perform large-scale quantum transport calculations in these 2d materials to…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
We use the canonical Hamiltonian formalism to generalize to spinning point particles the first law of mechanics established for binary systems of non-spinning point masses moving on circular orbits [Le Tiec, Blanchet, and Whiting, Phys.…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
Magnetism and spin physics are true quantum mechanical effects and their description usually requires multi reference methods and is often hidden in the standard description of molecules in quantum chemistry. In this work we present a…
We establish a universal theory to understand quasiparticle Hall effects and transverse charge-carrier transport in organic semiconductors. The simulations are applied to organic crystals inspired by rubrene and cover multiple transport…