Related papers: Lattice relaxations in disordered Fe-based materia…
We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mn$_i$) in ferromagnetic Mn$_{1+\delta}$Sb ($0.03 \le \delta \le 0.23$) alloys, guided by density…
Investigation of magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom. The most difficult contribution to include in simulations…
The mobility of both Fe and Ni atoms in ferromagnetic Fe$_x$Ni$_{1-x}$ alloys ($0.4 \leq x \leq 0.6$) is investigated within the framework of ab initio electronic structure calculations, using the nudged elastic band (NEB) method to…
Recent density functional theory (DFT) calculations by Foerst et al. have predicted that vacancies in both low and high carbon steels have a carbon dimer bound to them. This is likely to change the thinking of metallurgists in the kinetics…
The pressure induced bcc to hcp transition in Fe has been investigated via ab-initio electronic structure calculations. It is found by the disordered local moment (DLM) calculations that the temperature induced spin fluctuations result in…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural…
We study nuclear relaxation in the presence of localized electrons in a two-dimensional electron gas in a disordered delta-doped semiconductor heterostructure and show that this method can reliably probe their magnetic interactions and…
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…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…
We study the effect of electronic Coulomb correlations on the vacancy formation energy in paramagnetic alpha-Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in…
As materials with suppressed ordering temperatures and enhanced ground state entropies, frustrated magnetic oxides are ideal candidates for cryogenic magnetocaloric refrigeration. While previous materials design has focused on tuning the…
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab…
We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
This work presents an investigation of the thermophysical properties of paramagnetic uranium mononitride (UN) using ab initio molecular dynamics (AIMD) simulations combined with the disordered local moment (DLM) approach. This methodology…
We study the electronic and magnetic properties of monolayer Fe$_3$GeTe$_2$ within the DFT+DMFT approach in the paramagnetic phase. We argue that this compound is sufficiently far from the local magnetic moment limit, demonstrating…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
The strategy of breaking antiferromagnetic (AFM) ground state in alpha-Fe2O3 by doping non-magnetic Sc3+ ions at the Fe3+ sites has been used in Fe2-xScxO3 system (x = 0.2-1.0). The material has been stabilized in single-phase (rhombohedral…
Here we demonstrate a new monoclinic iron oxide phase ({\mu}-Fe$_{2}$O$_{3}$), epitaxially stabilized by growth on (010) {\beta}-Ga$_{2}$O$_{3}$. Density functional theory (DFT) calculations find that the lattice parameters of freestanding…