Related papers: Reduced O diffusion through Be doped Pt electrodes
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on the top sites of O atoms due to the much larger adsorption…
We present results of out--of-equilibrium transport measurements made on strongly-localized Beryllium films and demonstrate that these films exhibit all the earmarks of intrinsic electron-glasses. These include slow (logarithmic)…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…
A topological insulating phase has theoretically been predicted for the thermodynamically unstable perovskite phase of YBiO$_{3}$. Here, it is shown that the crystal structure of the Y-Bi-O system can be controlled by using a BaBiO$_{3}$…
Two-dimensional (2D) materials offer a prospect of membranes that combine negligible gas permeability with high proton conductivity and could outperform the existing proton exchange membranes used in various applications including fuel…
PbTe is a leading thermoelectric material at intermediate temperatures, largely thanks to its low lattice thermal conductivity. However, its efficiency is too low to compete with other forms of power generation. This efficiency can be…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both…
The development of nanoplasmonic devices, such as plasmonic circuits and metamaterial superlenses in the visible to ultraviolet frequency range, is hampered by the lack of low-loss plasmonic media. Recently, strong plasmonic response was…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
We analyze the diffusive transport of Brownian particles in narrow channels with periodically varying cross-section. The geometrical confinements lead to entropic barriers, the particle has to overcome in order to proceed in transport…
Membrane separations rely on balancing rejection and permeability. Extensive work has clarified how pore structure and operating conditions control each quantity in idealized or weakly heterogeneous systems. However, it remains unclear how…
In the perovskite oxide SrCrO$_{3}$ the interplay between crystal structure, strain and orbital ordering enables a transition from a metallic to an insulating electronic structure under certain conditions. We identified a narrow window of…
We compare and contrast the low temperature magnetotransport properties of ultra-thin, insulating, Be films with and without spin-orbit scattering (SOS). Beryllium films have very little intrinsic SOS, but by "dusting" them with…
We investigated the reversible resistive switching of poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) thin films sandwiched between Al electrodes. The J-V sweep curve showed a hysteretic behavior which depends on the…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
Perovskite films have rapidly emerged as leading active materials in optoelectronic devices due to their strong optical absorption, high carrier mobility and ease of fabrication. Whilst proving to be promising materials for solar cells and…
Using first-principles electronic structure calculation, we demonstrate the spin dissipation process in bulk Fe by orbital excitations within the energy bands of pure spin character. The variation of orbitals in the intraband transitions…
Germanium thin films are an excellent candidate for use as a low-loss dielectric in superconducting microwave resonators, a low-loss inter-layer metal wiring dielectric, and passivation layers in microwave and Josephson junction devices. In…