Related papers: Benchmarking First-Principles Approaches for Extra…
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the $3d$ orbitals of…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
Inelastic neutron scattering (INS) provides direct insights into microscopic magnetic interactions in crystalline materials, making it a valuable experimental technique in condensed matter physics and materials science. These interactions…
An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Green's function method and Wannier function projection technique. It was implemented in…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
For large-scale computation of the exchange coupling constants $J_{ij}$, we reconstruct the Liechtenstein formula for localized orbital representation and simplify the energy integrations by adopting the finite pole approximation of the…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…
The exchange interaction is investigated theoretically for electrons confined to a 2-D sample placed in a linearly varying magnetic field perpendicular to the plane. Unusual and interesting behavior is predicted: starting from zero, as one…
Microscopic origin of the ferromagnetic (FM) exchange coupling in CrCl$_3$ and CrI$_3$, their common aspects and differences, are investigated on the basis of density functional theory combined with realistic modeling approach for the…
The classical Heisenberg model is applied in a Monte Carlo study to investigate the distance dependence of the indirect nearest neighbor (NN) exchange and next-nearest neighbor (NNN) superexchange interaction in EuO, EuS, EuSe and EuTe. For…
We critically reexamine the problem of interatomic exchange interactions, which describe the total energy change caused by infinitesimal rotations of spins near some equilibrium state. For the small variations, such interactions can be…
Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
We present a plane wave implementation of the magnetic force theorem, which provides a first principles framework for extracting exchange constants parameterizing a classical Heisenberg model description of magnetic materials. It is shown…
Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also…