相关论文: Constrained non-collinear magnetism in disordered …

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…

The magnets are typically classified into Stoner and Heisenberg type, depending on the itinerant or localized nature of the constituent magnetic moments. In this work, we investigate theoretically the behaviour of the magnetic moments of…

This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…

Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…

We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa--Kohn--Rostoker multiple…

The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…

We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…

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…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…

The dynamics of magnetic moments in iron-chromium alloys with different levels of Cr clustering show unusual features resulting from the fact that even in a perfect body-centred cubic structure, magnetic moments experience geometric…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

For face-centered cubic (fcc) and tetragonal (fct) iron a large number of magnetic configurations as a function of crystal structural parameters were studied by means of density functional theory. The stability of magnetic structures was…