Related papers: Composition dependence of tracer diffusion coeffic…
The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa are computed using density-functional and density-functional perturbation theory within the generalized-gradient…
The physical interpretation of spectro-interferometric data is strongly model-dependent. On one hand, models involving elaborate radiative transfer solvers are too time consuming in general to perform an automatic fitting procedure and…
We apply a pulsed-light interferometer to measure both the intensity and the phase of light that is transmitted through a strongly scattering disordered material. From a single set of measurements we obtain the time-resolved intensity,…
Rosenfeld [Phys. Rev. A 15, 2545 (1977)] noticed that casting transport coefficients of simple monatomic, equilibrium fluids in specific dimensionless forms makes them approximately single-valued functions of excess entropy. This has…
Tracer diffusion experiments and metadynamics (MtD) simulations were used to study the diffusion of Ba cations in the cubic phase of the perovskite oxide BaTiO$_3$. $^{130}$BaTiO$_3$ thin films were used as diffusion sources to introduce…
A general expression is introduced for the tracer diffusivity in complex periodic energy landscapes with more than one distinct hop rate in two- and three-dimensional diluted systems (low coverage, single-tracer limit). For diffusion in two…
There is an ongoing debate about the relative importance of structural change versus doping charge carriers on the mechanism of superconductivity in Fe-based materials. Elucidating this issue is a major challenge since it would require a…
Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our…
Using femtosecond time-resolved x-ray diffraction we investigate the structural dynamics of the coherently excited A1g phonon mode in the Fe-pnictide parent compound BaFe2As2. The fluence dependent intensity oscillations of two specific…
A formalism using a double Laplace Fourier transform of the transport equation yields the return probabilities of the vacancy in the vicinity of the tracer atom in the presence of solute-vacancy interactions of arbitrary extension. Studying…
Basic R & D have been carried out with one small straw tube detector prototype with premixed gas of Ar+CO2 in 70:30 and 90:10 ratio. The gain and the energy resolution are measured with Fe55 X-ray source. Effect of temperature and pressure…
We investigate the emissivity properties of the main near-IR transitions of the Fe+ ion in the conditions prevailing in the inner regions of jets from young stars, based on a simplified 16-level atom model. We present new diagnostic…
The structural parameters of $\epsilon$-FeGe have been determined at ambient conditions using single crystal refinement. Powder diffraction have been carried out to determine structural properties and compressibility for pressures up to 30…
Transparent conducting oxides near their epsilon-near-zero frequency exhibit near-unity ultrafast modulations of the refractive index which have enabled the field of time-varying metamaterials, yet the underlying carrier dynamics at high…
We analyze the frequency dependence of the dispersion measure (DM), the column density of free electrons to a pulsar, caused by multipath scattering from small scale electron-density fluctuations. The DM is slightly different along each…
We present a Bayesian approach to calculating the coefficients that convert the outputs of ALMA 183 GHz water-vapour radiometers into estimates of path fluctuations which can then be used to correct the observed interferometric…
The power conversion efficiency (PCE) of organic solar cells (OSCs) has been largely improved by the introduction of novel non-fullerene acceptors (NFAs). Further improvements in PCE require a more comprehensive understanding of the free…
Heavily electron-doped and single-layer FeSe superconduct at much higher temperatures than bulk FeSe. There have been a number of proposals attempting to explain the origin of the enhanced transition temperature, including the proximity to…
The Invar effect in ferromagnetic Fe-Ni, Fe-Pt, and Fe-Pd alloys is investigated theoretically by means of a computationally efficient scheme. The procedure can be divided into two stages: study of magnetism and calculations of structural…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…