相关论文: Reduced O diffusion through Be doped Pt electrodes
Using ab initio methods, we examine the the charge distribution at the interface of alpha-alumina-supported Pt films, and we consider the influence of this interface on CO adsorption. We demonstrate that a combination of electrostatic…
We investigate the origin of the near-ultraviolet visible plasmonic properties of three elemental materials from the p-block: Bi, Sb and Ga, with the aim to achieve and exploit unconventional plasmonic effects beyond those provided by noble…
We report the ultrafast, (sub)picosecond reduction of the antiferromagnetic order of the insulating NiO thin film in a Pt/NiO bilayer. This reduction of the antiferromagnetic order is not present in pure NiO thin films after a strong…
Due to high density of native defects, the prototypical topological insulator (TI), Bi$_2$Se$_3$, is naturally n-type. Although Bi$_2$Se$_3$ can be converted into p-type by substituting 2+ ions for Bi, only light elements such as Ca have…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
The ideal intrinsic barriers to domain switching in c-phase PbTiO_3 (PTO), PbZrO_3 (PZO), and PbZr_{1-x}Ti_xO_3 (PZT) are investigated via first-principles computational methods. The effects of epitaxial strain on the atomic structure,…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all…
The performance of strained silicon as the channel material for transistors has plateaued. Motivated by increasing charge-carrier mobility within the device channel to improve transistor performance, germanium (Ge) is considered as an…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
We analyze a dilute suspension of active particles confined between walls and subjected to fields that can modulate particle speed as well as orientation. Generally, the particle distribution is different in the bulk compared to near the…
The oxygen-exchange behavior has been studied in half-doped manganese and cobalt perovskite oxides. We have found that the oxygen diffusivity in Gd_{0.5}Ba_{0.5}MnO_{3-\delta} can be enhanced by orders of magnitude by inducing…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…
For an optically thick metallic film, the transmission for both s- and p-polarized waves is extremely low. If the metallic film is coated on both sides with a finite dielectric layer, light transmission for $p$-polarized waves can be…
BaTiO3 is typically a strong n-type material with tuneable optoelectronic properties via doping and controlling the synthesis conditions. It has a wide band gap that can only harness the ultraviolet region of the solar spectrum. Despite…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…
Perpendicular exchange bias has been manipulated by changing ferromagnetic film thickness and spacer layer in Pt/Co/(Pt, Cr)/CoO thin films. The exchange bias characteristics, blocking temperature, magnetization of thin films strongly…
In this study we employ Density Functional Theory (DFT) methods to investigate the surface energy barrier for electron emission (surface barrier) and thermodynamic stability of Ba and Ba-O species adsorption under conditions of high…
We propose a new mechanism to alter the nature of the potential barriers when a biased Brownian particle under goes a constrained motion in narrow, periodic channel. By changing the angle of the external bias, the nature of the potential…