相关论文: Work function and surface stability of tungsten-ba…
Weyl semimetals (WSMs), a new type of topological condensed matter, are currently attracting great interest due to their unusual electronic states and intriguing transport properties such as chiral anomaly induced negative…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Thin films of Cu-W-O ternary compounds were fabricated via DC magnetron co-sputtering from Cu and W metallic targets under controlled oxygen partial pressures, followed by thermal annealing. Low-oxygen conditions favored the formation of a…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO$_3$ thin film on a Pt(111) surface. All structures contain a rumpled Ti-O network with all Ti threefold coordinated with O, and…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
Transparent conducting oxides (TCOs) are essential components of optoelectronic devices and various materials have been explored for highly efficient TCOs having a combination of high transmittance and low sheet resistance. Here, we focus…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
Surface states refer to electronic states emerging as a solid material terminates at a surface, and can be present in many systems. Despite their spatial proximity to material surfaces, surface states have been largely overlooked in…
$\beta$-Tungsten ($\beta$-W), an A15 cubic phase of tungsten, exhibits a giant spin Hall angle compared to its bcc-phase $\alpha$-Tungsten ($\alpha$-W), making high-quality $\beta$-W films desirable for spintronic applications. We report…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
$BaWO_{4}$, $Ce_{2/3}\square_{1/3}WO_{4}$ and $La_{2/3}\square_{1/3}WO_{4}$ polycrystalline ceramics were synthesized by conventional solid-state reaction route. The effect of cation-deficiency on the crystallographic structure,…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
Monolayer tungsten disulfide ($WS_2$) has recently attracted large interest as a promising material for advanced electronic and optoelectronic devices such as photodetectors, modulators, and sensors. Since these devices can be integrated in…
Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, our study considers a range of W substrate temperatures (300…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
The efficiency of glass ceramic sealants plays a crucial role in high temperature applications performance and durability, such as oxygen separation from air. In order to develop suitable sealants, operating at about 950C, several…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
Experimental observations of thermionic electron emission demonstrate a smooth transition between TL and FSCL regions of the emitted-current-density-versus-temperature (J-T) (Miram) curve and the emitted-current-density-versus-voltage (J-V)…