Related papers: Intersublattice magnetocrystalline anisotropy usin…
Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force…
We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum…
An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for…
First-principles calculations are used to gauge different levels of approximation to calculate the magnetocrystalline anisotropy energies (MAE) of five $L1_0$ FeMe alloys (Me=Co, Cu, Pd, Pt, Au). We find that a second-order perturbation…
We report tight-binding (TB) calculations of magnetocrystalline anisotropy energy (MAE) of Iron slabs and nanoclusters with a particuler focus on local analysis. After clarifying various concepts and formulations for the determination of…
Magnetocrystalline anisotropy, a crucial factor in magnetic properties and applications like magnetoresistive random-access memory, often requires extensive $k$-point mesh in first-principles calculations. In this study, we develop a…
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…
We report tight-binding (TB) and Density Function Theory (DFT) calculations of magnetocrystalline anisotropy energy (MAE) of free Fe (body centerd cubic) and Co (face centered cubic) slabs and nanocrystals. The nanocrystals are truncated…
We present a novel finite-temperature second-order perturbation method incorporating spin-orbit coupling to investigate the temperature-dependent site-resolved contributions to the magnetocrystalline anisotropy energy (MAE), specifically…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
The magnetocrystalline anisotropy energies (MAEs) of the ferromagnetic metals bcc Fe, fcc and hcp Co, and fcc Ni have been calculated by using the {\it ab initio} tight-binding method. Disentangling the strong correlation among the $d$…
Using a first-principles fully relativistic scheme based on ultrasoft pseudopotentials and density functional perturbation theory, we study the magnetocrystalline anisotropy free energy of the ferromagnetic binary compound MnBi. We find…
It is shown that in external magnetic fields, a uniaxial magnetic anisotropy comes into being in a magnetoactive elastomer (MAE). The magnitude of the induced uniaxial anisotropy grows with the increasing external magnetic field. The filler…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…
We present a first-principles study of the large magneto-crystalline anisotropy in the intercalated di-chalcogenide material \ce{Fe_{0.25}TaS_2}, investigated with the DFT+U approach. We verify a uniaxial magnetocrystalline anisotropy…
Recent observation of intrinsic ferromagnetism in two-dimensional (2D) CrI$_3$ is associated with the large magnetic anisotropy due to strong spin-orbit coupling (SOC) of I. Magnetic anisotropy energy (MAE) defines the stability of…
The new challenges posed by the need of finding strong rare-earth free magnets demand methods that can predict magnetization and magnetocrystalline anisotropy energy (MAE). We argue that correlated electron effects, which are normally…
The magnetocrystalline anisotropy energy $E_{anis}$ for a monolayer of Fe and Ni is determined using a fully convergent tight-binding calculation including $s$-$d$ hybridization. The spin-orbit interaction $\lambda_{so}$ is treated…
The magnetic properties of Fe$_2$Ta and Fe$_2$W in the hexagonal Laves phase are computed using density functional theory in the generalised gradient approximation, with the full potential linearised augmented plane wave method. The alloy…