Related papers: Benchmarking First-Principles Approaches for Extra…
Many Heusler compounds possess magnetic properties well-suited for applications as spintronic materials. The pseudo-binary Mn$_{0.5}$Fe$_{0.5}$Ru$_2$Sn, formed as a solid solution of two full Heuslers, has recently been shown to exhibit…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
Ordered states for a classical Heisenberg model on fcc lattice structure with ABC stacked kagome planes of magnetic ions are investigated by numerically solving the Landau-Lifshitz (LL) equation. Both the nearest-neighbor exchange…
This work explores the static and dynamic magnetic properties of weakly antiferromagnetically coupled Fe/Ti superlattices, emphasizing the link between magnetic behavior and structural characteristics. HRTEM and XRD analyses confirm…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
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…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Magnetism in recently discovered van der Waals materials has opened new avenues in the study of fundamental spin interactions in truly two-dimensions. A paramount question is what effect higher-order interactions beyond bilinear Heisenberg…
Magnetization and magnetic microstructure of top soft magnetic layer (Fe), which is exchange spring coupled to bottom hard magnetic layer ($L1_0$ FePt) is studied using high resolution Kerr microscopy. When the sample (FePt/Fe) is at…
First-order field-induced spin reorientation transitions in multisublattice intermetallic compounds are considered within an anisotropic Heisenberg model. Unlike previous works, only leading-order anisotropy constants of the sublattices are…
The competing spin orders and fractional magnetization plateaus of classical Heisenberg model with long-range interactions on a Shastry-Sutherland lattice are investigated using Monte Carlo simulations, in order to understand the…
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…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
The Ising approximation of the Heisenberg model in a strong magnetic field, with two, three and six spin exchange interactions is studied on a kagome chain. The kagome chain can be considered as an approximation of the third layer of 3He…
We consider a mesoscopic mechanism of the exchange interaction in a system of alternating ferromagnetic/nonmagnetic metallic layers. In the case of small mesoscopic samples the sign and the amplitude of the exchange energy turn out to be…
The wave-vector q and doping (x,y) dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO{1-x}F{x} and Ba{1-2y}K{2y}Fe2As2 are studied by self-consistent LSDA calculations for co-planar spin spirals.…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the…
Statistical mechanics explains the properties of macroscopic phenomena based on the movements of microscopic particles such as atoms and molecules. Movements of microscopic particles can be represented by large-scale interacting systems. In…