Related papers: Benchmarking First-Principles Approaches for Extra…
Developing permanent magnets with fewer critical elements requires understanding hysteresis effects and coercivity through visualizing magnetization reversal. Here, we numerically investigate the effect of the geometry of nanoscale…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
Using a Hartree-Fock mesh method and a configuration interaction approach based on a generalized Gaussian basis set we investigate the behaviour of the exchange and correlation energies of small atoms and molecules, namely th e helium and…
Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not available for GNEB and a traditional line…
In insulating lanthanides, unquenched orbital momentum and weak crystal-field (CF) splitting of the atomic $J$ multiplet at lanthanide ions result in a highly ranked (multipolar) exchange interaction between them and a complex…
Question about the appearance of different magnetic structures in the family of compounds La1-xCaxMnO3,is investigated theoretically. It is supposed that the whole series has GdFeO3 structure type. The problem is considered at absolute zero…
The ground state of the multiple-spin exchange model with up to the six-spin exchange interactions on a triangular lattice in the magnetic field is investigated within the mean-field approximation. By comparing the phase diagrams of systems…
The generic problem of extracting information on intrinsic particle properties from the whole class of interacting magnetic fine particle systems is a long standing and difficult inverse problem. As an example, the Switching Field…
We employ a kinetic-exchange tight-binding model to calculate the magnetic interaction and anisotropy energies of a pair of substitutional Mn atoms in GaAs as a function of their separation distance and direction. We find that the most…
Multiphase magnetic systems are common in nature and are increasingly being recognized in technical applications. One characterization method which has shown great promise for determining separate and collective effects of multiphase…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
We computed spin wave dispersions of surface-reconstructed Co films on the W(110) surface in the adiabatic approximation. The magnetic exchange interactions are obtained via first-principles electronic structure calculations using the…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…
In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting…
We show that the magnetism of double perovskite AFe_{1/2}M_{1/2}O_3 systems may be described by the Heisenberg model on the simple cubic lattice, where only half of sites are occupied by localized magnetic moments. The nearest-neighbor…
Higher order quantum effects on the magnetic phase diagram induced by four-spin ring exchange on plaquettes are investigated for a two-dimensional quantum antiferromagnet with S=1/2. Spatial anisotropy and frustration are allowed for. Using…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
A hierarchical multiscale approach to model the magnetization dynamics of ferromagnetic ran- dom alloys is presented. First-principles calculations of the Heisenberg exchange integrals are linked to atomistic spin models based upon the…
The magnetization reversal in stripe-like exchange bias patterned $\rm Ni_{81}Fe_{19}/IrMn$ thin films was investigated by complementary inductive and high resolution magneto optical magnetometry, magneto optical Kerr microscopy, and…