Related papers: Local Noncollinear Spin Analysis
This work develops a new generalized technique for determining the static and dynamic properties of any non-collinear magnetic system. By rotating the spin operators into the local spin reference frame, we evaluate the zeroth, first, and…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
We studied the exchange coupling and decoupling occurring in a nanocomposite spin system based on a 3D Heisenberg model by means of Monte Carlo numerical computation simulation. Different from conventional micromagnetism approach which…
We provide a linear analysis on normal modes of the spin Boltzmann equation proposed in \cite{Weickgenannt:2021cuo}, where the non-diagonal or polarized part of the transition rate is neglected to ensure the Hermitian property of linearized…
The density functional theory (DFT)+$U$ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response calculations are widely used to determine the requisite…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
We re-examine the commonly used density functional theory plus Hubbard \textit{U} (DFT$+U$) method for the case of non-collinear magnets. While many studies neglect to explicitly include the exchange correction parameter \textit{J}, or…
For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
Quantum interference between time-reversed electron paths in two dimensions leads to the well-known weak localization correction to resistance. If spin-orbit coupling is present, the resistance correction is negative, termed weak…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
The classical Bloch equations of spin magnetization transport is extended to fully time-dependent and highly-nonlinear nonequilibrium spin magnetization quantum distribution function transport (SMQDFT) equations. The relevant variables are…
The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…
In electronic many-particle systems, the mapping between densities and spin magnetizations, {n(r), m(r)}, and potentials and magnetic fields, {v(r), B(r)}, is known to be nonunique, which has fundamental and practical implications for…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies…
Spin interactions in relativistic quark-antiquark system in magnetic field is considered in the framework of the relativistic Hamiltonian, derived from the QCD path integral. The formalism allows to separate spin-dependent terms from the…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…