Related papers: OstravaJ: a tool for calculating magnetic exchange…
The spin-1/2 Heisenberg model is formulated in terms of a mean-field approximation (MFA) by using the matrix forms of spin operators $\hat{S}_x,\hat{S}_y$ and $\hat{S}_z$ in three-dimensions. The considered Hamiltonian consists of bilinear…
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…
The exchange splitting $J$ of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula $J_{\textrm{surf}}[\varphi]$, the volume-integral formula of the symmetry-adapted…
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…
The \textit{Spirit} framework is designed for atomic scale spin simulations of magnetic systems of arbitrary geometry and magnetic structure, providing a graphical user interface with powerful visualizations and an easy to use scripting…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
We present a generalization of the spin-fluctuation theory of magnetism which allows us to treat the full rotational invariance of the exchange interaction. The approach is formulated in terms of the local density approximation plus…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
We describe \ASTRA{} (AttoSecond TRAnsitions), a new close-coupling approach to molecular ionization that uses many-body transition density matrices between ionic states with arbitrary spin and symmetry, in combination with hybrid integrals…
This Topical Review presents an overview of the recent experimental results on the quantitative determination of the magnetic exchange parameters in ultrathin magnetic films and multilayers, grown on different substrates. The experimental…
We propose an experimental method to fully characterize the energy exchange of particles during the physical vapor deposition process of thin surface layers. Our approach is based on the careful observation of perturbations of the…
The oscillatory interlayer exchange interaction between two magnetic layers separated by a metallic spacer is one of the few coherent quantum phenomena that persist at room temperature. Here we show that this interaction can be controlled…
The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
After the discovery of the phenomena of light-induced excited spin state trapping (LIESST), the functional properties of metal complexes have been studied intensively. Among them, cooperative phenomena involving low spin-high spin…
Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…
The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…