Related papers: First-principles Study of Metallic-atom Diffusion …
The search for photocathode materials with low mean transverse energies (MTEs) and, hence, low intrinsic emittance is of crucial importance for various fields of particle and solid state physics. Here, we demonstrate that polycrystalline…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
The effect of electron irradiation on 2D materials is an important topic, both for the correct interpretation of electron microscopy experiments and for possible applications in electron lithography. After the importance of including…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
Na3Bi has attracted significant interest in both bulk form as a three-dimensional topological Dirac semimetal and in ultra-thin form as a wide-bandgap two-dimensional topological insulator. Its extreme air sensitivity has limited…
The mechanism underlying the long-range interstitial migration of nonequilibrium impurity interstitial species is used to simulate arsenic redistribution in ion implantation. An excellent agreement of the calculated arsenic concentration…
High-pressure powder x-ray diffraction experiments have revealed that sodium and gold react at room temperature and form new Na-Au intermetallic compounds under high pressure. We have identified four intermetallic phases up to 60 GPa. The…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
Magnetic properties of thin (Ga,Mn)As layers improve during annealing by out-diffusion of interstitial Mn ions to a free surface. Out-diffused Mn atoms participate in the growth of a Mn-rich surface layer and a saturation of this layer…
We report the electronic properties of the NdNiO3, prepared at the ambient oxygen pressure condition. The metal-insulator transition temperature is observed at 192 K, but the low temperature state is found to be less insulating compared to…
We have found that the conduction in Si-MOS structures has a substantial imaginary component in the metallic phase for the density range 6 \times n_c > n > n_c, where n_c is the critical density of the metal-insulator transition. For high…
3D Dirac semi-metals (DSMs) are materials that have massless Dirac electrons and exhibit exotic physical properties It has been suggested that structurally distorting a DSM can create a Topological Insulator (TI), but this has not yet been…
We demonstrate numerically the diffraction-free propagation of sub-wavelength sized optical beams through simple elements built of metal-dielectric multilayers. The proposed metamaterial consists of silver and a high refractive index…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
We investigated the electronic structures of the perovskite-type 4$d$ transition metal oxides Sr$M$O$_3$ ($M$ = Zr, Mo, Ru, and Rh) using their optical conductivity spectra $\sigma (\omega)$. The interband transitions in $\sigma (\omega)$…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
Tetrahedrite-based ($\textrm{Cu}_{12}\textrm{Sb}_{4}\textrm{S}_{13}$) materials are candidates for good thermoelectric generators due to their intrinsic, very low thermal conductivity and high power factor. One of the current limitations is…
We have performed a detailed high-resolution electron spectroscopic investigation of NiS$_2$ and related Se-substituted compounds NiS$_{2-x}$Se$_x$, which are known to be gapped insulators in the bulk at all temperatures. A large spectral…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…