Related papers: Band-filling effect on magnetic anisotropy using a…
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…
We have investigated crystalline magnetic anisotropy in the electric field (EF) for the Fe-Pt surface which have a large perpendicular anisotropy, by means of the first-principles approach. The anisotropy is reduced linearly with respect to…
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…
We theoretically analyze the influence of chemical disorder on magnetic anisotropy in Ge_{1-x}Mn_{x}Te semiconductor layers known to exhibit carrier-induced ferromagnetism and ferroelectric distortion of rhombohedral crystal lattice. Using…
In the disordered local moment picture, we calculated the magnetization (M) and magnetic anisotropy energy (MAE) of FePt, CoPt, and MnAl ordered alloys and body-centered tegragonal FeCo (bct-FeCo) disordered alloy, assuming spatially…
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…
Thin film effects on the Magnetocrystalline Anisotropy Energy (MAE) of MnN were studied using density functional theory (DFT). Initially, strain effects on bulk MnN were considered as a proxy for lattice-matching induced strain and a linear…
Tailoring and controlling magnetic properties is an important factor for materials design. Here, we present a case study for Ni-based Heusler compounds of the type Ni$_2$YZ with Y = Mn, Fe, Co and Z = B, Al, Ga, In, Si, Ge, Sn based on…
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…
In this work we suggest a theoretical approach, that allows to study the effects of magnetocrystalline anisotropy (MCA) in metallic systems using the Green`s functions formalism. We demonstrate that employment of the reciprocal space…
We report magneto-crystalline anisotropy (MCA) calculations of Fe, Co and Ni slabs of various thicknesses and crystallographic orientations from two Density Functional Theory codes based either on a plane wave or a local atomic basis set…
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…
We present a theoretical survey of magnetocrystalline anisotropies in (Ga,Mn)As epilayers and compare the calculations to available experimental data. Our model is based on an envelope function description of the valence band holes and a…
We derive a second-order perturbation formula for an electronic system subject to spin-orbit interactions (SOI). The energy correction originates in the spin-conserving and the spin-flip transitions. The former are represented by the…
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…
Atomic-scale magnetic nanostructures are promising candidates for future information processing devices. Utilizing external electric field to manipulate their magnetic properties is an especially thrilling project. Here, by careful…
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 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 $d$…
The cubic lattice symmetry of ferromagnetic homogeneously disordered alloys is when a compositional modulation is imposed. This can have a profound influence on the magnetocrystalline anisotropy energy (MAE). We describe our ab-initio…
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…