Related papers: Structure and dynamics in yttrium-based molten rar…
We investigate spin dynamics in $\alpha$-Fe$_{2}$O$_{3}$/Ni$_{80}$Fe$_{20}$ (Py) heterostructures, uncovering a robust mechanism for in-situ modulation of ferromagnetic resonance (FMR) through precise control of temperature, applied…
Ion dynamics that drive the transport and thermophysical properties of molten salts are poorly understood due to challenges in precisely quantifying the spatial and temporal fluctuations of specific ions in highly disordered systems. While…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
Estimating composition dependent diffusion coefficients in multicomponent alloys was a longstanding challenge due to limitations in experimental methods. In this study, we have first demonstrated a strategic design of producing only three…
In this work we consider the hydrodynamic behavior of a coupled electron-phonon fluid, focusing on electronic transport under the conditions of strong phonon drag. This regime occurs when the rate of phonon equilibration due to e.g. umklapp…
The mixed ferrite-cobaltites LnFe0.5Co0.5O3, with Ln = Eu & Dy have been prepared by a sol-gel method and the samples have been characterized using X-ray diffraction and electron microscopy. The magnetic investigations reveal that both…
This thesis looks at the electronic energy transfer in the Fenna-Matthews-Olson complex, in which evidence of long-lived coherence has been observed in 2-dimensional infrared experiments. I use three techniques: the numerically exact…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated…
The diffusion kinetics in a CoCrFeMnNi high entropy alloy is investigated by a combined radiotracer--interdiffusion experiment applied to a pseudo-binary Co$_{15}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{25}$ /…
Atomic dynamics takes a fundamental part in numbers of physical properties of solids like high-Tc superconductivity, semiconducting transports, and thermoelectricity. Perovskite CH3NH3PbI3 exhibits outstanding photovoltaic performances, but…
Spin waves in the the rare earth orthorferrite YFeO$_3$ have been studied by inelastic neutron scattering and analyzed with a full four-sublattice model including contributions from both the weak ferromagnetic and hidden antiferromagnetic…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usefulness for the study of molten carbonates, in a context…
Large electron-electron Coulomb-interactions in correlated systems can lead to a periodic arrangement of localized electrons, the so called "charge-order". The latter is here proposed as a driving force behind ferroelectricity in iron…
Ion transport underlies the operation of biological ion channels and governs the performance of electrochemical energy-storage devices. A long-standing anomaly is that smaller alkali metal ions, such as Li$^+$, migrate more slowly in water…
Electric conduction mechanisms are studied in the pressed nanoflake powder of the molybdenum-disulfide-oxide (MoSxOy) depending on their content and structure. The MoSxOy nanoflakes were prepared by reaction of (NH4)6Mo7O24 with thiourea in…