Related papers: Work function and surface stability of tungsten-ba…
We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…
The lanthanide (Ln) copper oxides of the general chemical formula Ln2CuO4 take two different crystal structures: K2NiF4(T) and Nd2CuO4(T'). La2CuO4 takes the T structure by high-temperature bulk processes. The "thermal expansion mismatch"…
We report infrared spectroscopic properties of the strongly correlated layered cobalt oxide [BiBa$_{0.66}$K$_{0.36}$O$_2$]CoO$_2$. These measurements performed on single crystals allow us to determine the optical conductivity as a function…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
BaTiO$_3$ (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra -- which are strongly temperature and frequency dependent -- include contributions from inhomogeneous polarization patterns, with…
Surface patterns on ablating materials are observed in high-speed ground and flight tests, but the mechanisms behind their formation are not known. In this paper, the origin of surface patterns is investigated via a local linear stability…
ZrO2:10%SiO2 thinfilms have been deposited on fused silica substrate by reactive electron beam co-evaporation technique at different oxygen partial pressure. The structural analysis shows tetragonal phase with residual tensile stress in the…
We utilize terahertz time domain spectroscopy to investigate thin films of the heavy fermion compound SmB6, a prototype Kondo insulator. Temperature dependent terahertz (THz) conductivity measurements reveal a rapid decrease in the Drude…
La$_2$NiO$_4$ is a very promising cathode material for intermediate and low temperature solid oxide cell applications, due to its good electronic and ionic conductivity, together with its high oxygen exchange activity with a low activation…
CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…
Bismuth based ternary oxide photocatalysts are of considerable interest in photoelectrochemical water splitting. Yet these oxides are highly stable in different environment, their relative inertness limits the available synthesis routes to…
The total energy distributions (TEDs) of the emission currents in field emission and surface photofield emission and the overlayer-induced modifications in the surface electronic structures from the technologically important W surfaces with…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
W-B-C films were deposited on Si(100) substrates held at elevated temperature by reactive sputtering from a W target in Kr/trimethylboron (TMB) plasmas. Quantitative analysis by X-ray photoelectron spectroscopy (XPS) shows that the films…
We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase…
Enhancing the transport of oxygen anions in the cathode while maintaining surface stability is essential for improving the performance of intermediate-temperature solid oxide fuel cells (IT-SOFCs). This study investigates a novel cathode…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…