Related papers: Local Noncollinear Spin Analysis
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We provide a theoretical description of diffusive charge and spin transport in hybrid devices containing altermagnets. Based on recently derived drift--diffusion equations for coupled charge and spin dynamics and general boundary…
We study time-dependent electronic and spin transport through an electronic level connected to two leads and coupled with a single-molecule magnet via exchange interaction. The molecular spin is treated as a classical variable and precesses…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
We cure the lack of spin torque in semilocal exchange-correlation (XC) functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and present the implementation of the first kind of this novel…
Single molecule magnets (SMMs) with single-ion anisotropies $\mathbf d$, comparable to exchange interactions J, between spins have recently been synthesized. In this paper, we provide theoretical insights into the magnetism of such systems.…
The effects of the charge/spin currents of conduction electrons on the dynamics of the localized spins are studied in terms of the perturbation in the exchange coupling $J_{K}$ between them. The equations of motion for the localized spins…
The interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. I derive an extended molecular spin Hamiltonian that includes both adiabatic and non-adiabatic…
In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
We present a finite-temperature theory of the anisotropic spin-spin correlations in magnetic metallic monolayers, deposited on a suitable substrate. The `spins' are the local moments set up by the itinerant electrons, and the key concept is…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
I investigate the behavior of spin-dependent parton distribution functions in the regions of small and large momentum fractions $x$. I present a systematic comparison between predictions for relevant observables obtained with various models…
Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a…
We present a theoretical study of diluted magnetic semiconductors that treats the local sp-d exchange interaction J between the itinerant carriers and the Mn d electrons within a realistic band structure and goes beyond previous mean-field…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping…
We use a perturbative approach to study the effects of interfacial spin-orbit coupling in magnetic multilayers by treating the two-dimensional Rashba model in a fully three-dimensional description of electron transport near an interface.…
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…