Related papers: Point defect absorption by grain boundaries in $\a…
Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistent structural materials. However, a proper understanding of the connection between the radiation-induced…
Density functional theory $(DFT)$ studies show that doping of $3d TM$ atoms into $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$ clusters…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
In the present work, the effect of AC-Stark shift (i.e. light-shift) in optical dipole trap on in-situ absorption probe imaging of the trapped atoms has been investigated. We have calculated the light-shift of various energy levels of…
The molecular mechanisms by which organic additives such as saccharin control microstructure in nickel electrodeposition remain inadequately understood, particularly the role of the intense interfacial electric field. This study employs…
This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in alpha-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with calculations based on the…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
We make use of the time-dependent density functional theory to derive a new formally exact expression for the dc resistivity of metals with impurities. This expression takes fully into account the dynamics of electron-electron interactions.…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
In this paper we model the observed absorption measure distribution (AMD) in Mrk 509, which spans three orders of magnitude in ionization level with a single-zone absorber in pressure equilibrium. AMD is usually constructed from…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
Polarizable atoms interacting with a charged wire do so through an inverse-square potential, $V = - g/r^2$. This system is known to realize scale invariance in a nontrivial way and to be subject to ambiguities associated with the choice of…
In this article, we address the absorption properties of a class of stochastic differ- ential equations around singular points where both the drift and diffusion functions vanish. According to the H\"older coefficient alpha of the diffusion…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
We develop a theoretical model for calibrating the absorption imaging of cold atoms under high magnetic fields. Comparing to zero or low magnetic fields, the efficiency of the absorption imaging becomes lower while it requires an additional…
Chemical adsorption of the species at semiconductor surfaces is analyzed showing the existence of the two contributions to adsorption energy: bond creation and charge transfer. It is shown that the energy of quantum surface states is…
The optical properties of small spherical iron grains are derived using a Kramers-Kronig-consistent model of the dielectric function including its dependence on temperature and size. Especially discussed is the effect of the size…