Related papers: Atomic diffusion in alpha-iron across the Curie po…
We present a novel way of performing kinetic Monte Carlo simulations which does not require an {\it a priori} list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation,…
Magnetic transitions in AlAs two-dimensional electrons give rise to sharp resistance spikes within the quantum Hall effect. Such spikes are likely caused by carrier scattering at magnetic domain walls below the Curie temperature. We report…
We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved…
The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about $1.4$ times…
We theoretically investigate impurity correlation and magnetic clustering effects on the long-range ferromagnetic ordering in diluted magnetic semiconductors, such as $\textrm{Ga}_{1-x}\textrm{Mn}_{x}\textrm{As}$, using analytical arguments…
One-dimensional Heisenberg spin 1/2 chains with random ferro- and antiferromagnetic bonds are realized in systems such as $Sr_3 CuPt_{1-x} Ir_x O_6$. We have investigated numerically the thermodynamic properties of a generic random bond…
Context. Disks around pre-main-sequence stars evolve over time by turbulent viscous spreading. The main contender to explain the strength of the turbulence is the Magneto-Rotational-Instability (MRI) model, whose efficiency depends on the…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…
By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction,…
Experimental investigations of diluted magnetic semiconductors indicate a strong relation between Curie temperature and conductivity. Both quantities depend non trivially on the concentration of magnetic impurities, the carrier density, and…
We synthesize CoFeRuSn equiatomic quaternary Heusler alloy using arc-melt technique and investigate its structural, magnetic and transport properties. The room temperature powder X-ray diffraction analysis reveals that CoFeRuSn crystallizes…
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that…
Atomic diffusion at nanometer length scale may differ significantly from bulk diffusion, and may sometimes even exhibit counterintuitive behavior. In the present work, taking Cu/Ni as a model system, a general phenomenon is reported which…
In this work we develop an ab initio informed rate theory model to track the spatial and temporal evolution of implanted ions (Cr+) in Fe and Fe-14%Cr during high dose irradiation. We focus on the influence of the specimen surface, the…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
We report the successful synthesis of a new 4$d$ based polycrystalline inverse Heusler alloy Fe$_2$RuGe by an arc melting process and have studied in detail its structural, magnetic and transport properties complemented with first principle…
We study theoretically the influence of the temperature and disorder on the spin wave spectrum of the magnonic crystal Fe$_{1-c}$Co$_{c}$. Our formalism is based on the analysis of a Heisenberg Hamiltonian by means of the wave vector and…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
We consider, theoretically and experimentally, the effects of structural disorder, quantum and thermal fluctuations in the magnetic and transport properties of certain ferromagnetic alloys.We study the particular case of UCu2Si(2-x)Ge(x).…