Related papers: Work function and surface stability of tungsten-ba…
Thermoelectric properties of the type-I clathrates Ba$_8$Cu$_x$Si$_{46-x}$ ($3.6 \leq x \leq 7$, $x$ = nominal Cu content) are investigated both experimentally and theoretically. The polycrystalline samples are prepared either by melting,…
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
Materials with low electron work function are of great demand in various branches of science and technology. LaB6 is among the most effective electron-beam sources with one of the highest brightness of thermionic emission. A deep…
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…
Precision measurements of active and reactive components of in-plane microwave surface impedance were performed in single crystals of optimally-doped Fe-based superconductor Ba(Fe1-xCox)2As2 (x = 0.074, Tc = 22.8 K). Measurements in a…
Surface acoustic wave (SAW) devices based on thin films of ZnO are a well established technology. However, SAW devices on bulk ZnO crystals are not practical at room temperature due to the significant damping caused by finite electrical…
This article reports a comparative study of bulk and surface properties in the transition metal dichalcogenide 1T-TaS$_2$. When heating the sample, the surface displays an intermediate insulating phase that persists for $\sim 10$ K on top…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
We report on the low-energy electronic structure of Tantalum ditelluride (1$T'$-TaTe$_2$), one of the charge density wave (CDW) materials from the group V transition metal dichalcogenides using angle-resolved photoemission spectroscopy…
Polymer diodes require cathodes that do not corrode the polymer but do have low work function to minimize the electron injection barrier. First-principles calculations demonstrate that the work function of the (1000) surface of the compound…
The temperature dependence of the resistivity of epitaxial Ba(Fe_(1-x)Co_x)2As2 thin films (with nominal doping x = 0.08, 0.10 and 0.15) has been analyzed and compared with analogous measurements on single crystals taken from literature.…
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallisation scheme into the surrounding silicon…
We report both experimental and theoretical investigations of the physical properties of Ba$_\mathrm{2}$Mn$_\mathrm{2}$Sb$_\mathrm{2}$O single crystals. This material exhibits a hexagonal structure with lattice constants: a = 4.7029(15)…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
As personal electronic devices increasingly rely on cloud computing for energy-intensive calculations, the power consumption associated with the information revolution is rapidly becoming an important environmental issue. Several approaches…