Related papers: Superionic UO2: A Model Anharmonic Crystalline Mat…
Over the past few years, ionic conductors have gained a lot of attention given the possibility to implement them in various applications such as supercapacitors, batteries or fuel cells as well as for resistive memories. Especially, layered…
The tremendous amount of wasted heat from solar radiation and industry dissipation has motivated the development of thermoelectric concepts that directly convert heat into electricity. The main challenge in practical applications for…
We study the behaviour of linear and nonlinear spectroscopic quantities in two-dimensional topologically ordered systems, which host anyonic excitations exhibiting fractional statistics. We highlight the role that braiding phases between…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
We have compared the experimental data on charged particle elliptic flow parameter (v2) in Au+Au collisions at midrapidity for \surd sNN = 9.2, 19.6, 62.4 and 200 GeV with results from various models in heavy-ion collisions like UrQMD,…
Observations of glassy dynamics in experiments on confluent cellular tissue have inspired a wealth of computational and theoretical research to model their emergent collective behavior. Initial studies of the physical properties of several…
Non-volatile memory devices have received a lot of interest in both industry and academia in the last decade. Transition metal oxide-based memories offer potential applications as universal memory and artificial synapses. Here we focus on…
The high frequency dynamics of fluid oxygen have been investigated by Inelastic X-ray Scattering. In spite of the markedly supercritical conditions ($T\approx 2 T_c$, $P>10^2 P_c$), the sound velocity exceeds the hydrodynamic value of about…
Black TiO2 nanoparticles with a crystalline-core and amorphous-shell structure exhibit superior optoelectronic properties in comparison with pristine TiO2. The fundamental mechanisms underlying these enhancements, however, remain unclear,…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
A uniform distribution of point defects in an otherwise perfect crystallographic structure usually describes a unique pseudo phase of that state of a non-stoichiometric material. With off-stoichiometric uranium dioxide as a prototype, we…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…