Related papers: Spin polarization in SCC-DFTB
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
Spin-echo instruments are typically used to measure diffusive processes and the dynamics and motion in samples on ps and ns timescales. A key aspect of the spin-echo technique is to determine the polarisation of a particle beam. We present…
We investigate the spin-polarization of the ferromagnetic semiconductor (Ga,Mn)As by point contact Andreev reflection spectroscopy. The conductance spectra are analyzed using a recent theoretical model that accounts for momentum- and…
We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti$_{{\rm2}}$C MXene, namely three types of termination by combining -O and -OH, -O and -F, as…
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin…
We present a general unifying theory for spin polarization decay due to the interplay of spin precession and momentum scattering that is applicable to both spin-1/2 electrons and spin-3/2 holes. Our theory allows us to identify and…
We theoretically investigate the thermoelectric properties of a spin-polarized two-dimensional electron gas hosting a Kondo adatom hybridized with an STM tip. Such a setup is treated within the single-impurity Anderson model in combination…
Scattering theory is employed to derive a Landauer-type formula for the spin and the charge currents, through a finite region where spin-orbit interactions are effective. It is shown that the transmission matrix yields the spatial direction…
Spin polarization induced by a temperature gradient (heat-current) in a magnetized two-dimensional electron gas (2DEG) with Rashba spin-orbit interaction is considered theoretically within the linear response theory. Using the Matsubara…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
We present theoretical aspects of spin polarized two dimensional electron gas (SP2DEG) which can be achieved in doped semimagnetic quantum wells. This original model system has been recently studied by magneto Raman scattering experiments…
Based on spin-charge coupled drift-diffusion equations, which are derived from kinetic equations for the spin-density matrix in a rigorous manner, the electric-field-induced nonequilibrium spin polarization is treated for a two-dimensional…
We study the doping evolution of spin excitations in a 1D Hubbard model and its downfolded spin Hamiltonians, by using exact diagonalization combined with cluster perturbation theory. In all models, we observe hardening (softening) of spin…
We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (NPs) using…
We review the current situation in polarized scattering experiments. We describe the theoretical interpretation of inclusive deep inelastic processes, the current experimental situation and perturbative analyses which extract structure…
The results on polarized parton densities (PDFs) obtained using different methods of QCD analysis of the present polarized DIS data are discussed. Their dependence on the method used in the analysis, accounting or not for the kinematic and…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
A method for Monte Carlo simulation of 2D spin-polarized electron transport in III-V semiconductor heterojunction FETs is presented. In the simulation, the dynamics of the electrons in coordinate and momentum space is treated…
We investigate the spin-dependent transport properties of two-dimensional electron gas (2DEG) systems formed in diluted magnetic semiconductors and in the presence of Rashba spin-orbit interaction in the framework of the scattering matrix…