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We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Recent experiments on amorphous materials have established the existence of surface states similar to those of crystalline three-dimensional topological insulators (TIs). Amorphous topological insulators are also independently of interest…
The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the…
The NaZn13 type itinerant magnet LaFe13-xSix has seen considerable interest due to its unique combination of large magnetocaloric effect and low hysteresis. Here we demonstrate, with a combination of magnetometry, bespoke microcalorimetry…
Temperature evolution of dielectric response, atomic structure, and lattice dynamics in thin film of sodium niobate in the epitaxial NaNbO$_3$/SrRuO$_3$/(001)MgO heterostructure is studied by dielectric measurements, x-ray diffraction, and…
Among newly discovered two-dimensional (2D) materials, semiconducting ultrathin sheets of MoS2 show potential for nanoelectronics. However, the carrier mobility in MoS2 is limited by scattering from surface impurities and the substrate. To…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Non-volatile resistive switching is demonstrated in memristors with nanocrystalline molybdenum disulfide (MoS$_2$) as the active material. The vertical heterostructures consist of silicon, vertically aligned MoS$_2$ and chrome / gold metal…
Time-dependent drift of resistance and threshold voltage in phase change memory (PCM) devices is of concern as it leads to data loss. Electrical drift in amorphous chalcogenides has been argued to be either due to electronic or stress…
Data of 23Na NMR spectra- and relaxation measurements are interpreted as suggesting that, upon increasing temperature the Na layers in Na0.8CoO2 adopt a 2D liquid state at T=291 K. The corresponding first order phase transition is preceded…
In the quest of finding novel and efficient batteries, a great interest has raised in K-based honeycomb layer oxide materials both for their fundamental properties and potential applications. A key issue in the realization of efficient…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
The annealing kinetics of the high energy ion damage in amorphous silicon dioxide (a-SiO2) are still not well understood, despite the material's widespread application in material science, physics, geology, and biology. This study…
Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Dynamical disorder in negative thermal expansion compound Zn(CN)2 is investigated by quasielastic neutron scattering technique in the temperature range 170-320 K. Significant quasielastic broadening is observed above the phase transition…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
The local dynamics of the lead-free relaxor $0.964\mathrm{Na}_{1/2}\mathrm{Bi}_{1/2}\mathrm{TiO}_3-0.036\mathrm{BaTiO}_3$ (NBT-3.6BT) have been investigated by a combination of quasielastic neutron scattering (QENS) and ab initio molecular…