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Considerable efforts have been devoted recently to synthesize diluted magnetic semiconductors having ferromagnetic properties at room temperature because of their technological impacts for spintronic devices. In 2001 successful growth of…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…
A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
The influence of correlations of uniform Fermi systems (nuclear matter, electron gas and liquid $^3$He) on Shannon's information entropy, $S$, is studied. $S$ is the sum of the information entropies in position and momentum spaces. It is…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…
Thermal instability in an electron-ion magnetized plasma, which is relevant in the intragalactic medium (IGM) of galaxy clusters, solar corona, and other two-component plasma objects is investigated. We apply the multicomponent plasma…
A revisiting of the Lindemann criterion under the recently established minimal viscosity formulation is proposed which uncovers intriguing insights into the melting process. The approach suggests that melting involves competition between…
Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…
Plasma dynamics critically depends on density and temperature, thus well-controlled experimental realizations are essential benchmarks for theoretical models. The formation of an ultracold plasma can be triggered by ionizing a tunable…
We have developed a method to probe the temperature of surface state electrons (SSE) above a superfluid Helium-4 surface using the Seebeck effect. In contrast to previously used SSE thermometry, this technique does not require detailed…
We present a theory for the rate of energy exchange between electrons and ions -- also known as the electron-ion coupling factor -- in physical systems ranging from hot solid metals to plasmas, including liquid metals and warm dense matter.…
The physical processes that control the partition of released magnetic energy between electrons and ions during reconnection is explored through particle-in-cell simulations and analytical techniques. We demonstrate that the development of…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
We propose to use quantum information notions to characterize thermally induced melting of nonperturbative bound states at high temperatures. We apply tensor networks to investigate this idea in static and dynamical settings within the…