相关论文: Structure and dynamics in yttrium-based molten rar…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
Magnetically-driven ferroelectric atomic displacements of the order of 10$^{-3} Angstrom have been observed in orthorhombic (perovskite like) YMnO$_3$ by a single-crystal synchrotron x-ray diffraction. The refined polar structure shows the…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
The effect of coordination on transport is investigated theoretically using random networks of springs as model systems. An effective medium approximation is made to compute the density of states of the vibrational modes, their energy…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…
In Kondo lattice systems with mixed valence, such as YbAl3, interactions between localized electrons in a partially filled f shell and delocalized conduction electrons can lead to fluctuations between two different valence configurations…
The work presents the investigations of Li1.3Al0.3Ti1.7(PO4)3-xLiF Li-ion conducting ceramics with 0 < x < 0.3 by means of X-ray diffractometry (XRD), 7Li, 19F, 27Al and 31P Magic Angle Spinning Nuclear Magnetic Resonance (MAS NMR)…
Turbulence and magnetic fields are components of the interstellar medium and are interconnected through plasma processes. In particular, the magnetic flux transport in the presence of magneto-hydrodynamic (MHD) turbulence is an essential…
Ion channels are protein structures that facilitate the selective passage of ions across the membrane cells of living organisms. They are known for their high conductance and high selectivity. The precise mechanism between these two…
We study the transport dynamics of matter-waves in the presence of disorder and nonlinearity. An atomic Bose-Einstein condensate that is localized in a quasiperiodic lattice in the absence of atom-atom interaction shows instead a slow…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…
We present an analysis of the transient electronic and transport properties of a nanojunction in the presence of electron-electron and electron-phonon interactions. We introduce a novel numerical approach which allows for an efficient…
The rare-earth nickelates are a rich playground for transport properties, known to host non-Fermi liquid character, resistance saturation and metal-insulator transitions. We report a study of transport in LaNiO3 in the presence of tunable…
We report inelastic neutron scattering measurements of crystal field transitions in PrFeAsO, PrFeAsO0.87F0.13, and NdFeAsO0.85F0.15. Doping with fluorine produces additional crystal field excitations, providing evidence that there are two…
Accurate modeling of diffusive transport of nanoparticles across nanopores is a particularly challenging problem. The reason is that for such narrow pores the large surface-to-volume ratio amplifies the relevance of the nanoscopic details…
Dynamics of a coarse-grained model for the room-temperature ionic liquid, 1-ethyl-3-methylimidazolium hexafluorophosphate, couched in the united-atom site representation are studied via molecular dynamics simulations. The dynamically…
Measured transport properties of three representative cuprates are reproduced within the paradigm of two electron subsystems, itinerant and localized. The localized subsystem evolves continuously from the Cu 3d$^9$ hole at half-filling and…
Full orbit dynamics of charged particles in a $3$-dimensional helical magnetic field in the presence of $\alpha$-stable L\'evy electrostatic fluctuations and linear friction modeling collisional Coulomb drag is studied via Monte Carlo…