Related papers: Atomic diffusion in alpha-iron across the Curie po…
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$…
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…
Accurately predicting the Curie temperature ($T_c$) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below experimental values. In this work, we investigate the origin of…
We present a semi-analytic theory for the Curie temperature in diluted magnetic semi-conductors that treats disorder effects exactly in the effective Heisenberg Hamiltonian, and spin fluctuations within a local RPA. The exchange couplings…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
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…
A series of recent theoretical atomic diffusion studies has address the challenging problem of predicting inhomogeneous vertical and horizontal chemical element distributions in the atmospheres of magnetic ApBp stars. Here we critically…
We present a theory to model carrier mediated ferromagnetism in concentrated or diluted local moment systems. The electronic subsystem of the Kondo lattice model is described by a combined equation of motion / coherent potential…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
The control of atomic motion through laser cooling has revolutionized quantum technologies, enabling applications ranging from quantum computing to precision metrology. However, the spatial spreading of subrecoil-laser-cooled atoms --…
Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local…
The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…
The diffusion quantum Monte Carlo method is extended to solve the old theoretical physics problem of many-electron atoms and ions in intense magnetic fields. The feature of our approach is the use of adiabatic approximation wave functions…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…
Applying the local density and dynamical mean field approximations to paramagnetic \gamma-iron we revisit the problem of theoretical description of magnetic properties in a wide temperature range. We show that contrary to \alpha-iron, the…
Magnetic and electric properties of the Hubbard model with binary alloy disorder are studied within the dynamical mean--field theory. A paramagnet--ferromagnet phase transition and a Mott--Hubbard metal--insulator transition are observed…
We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…