Related papers: Ab-initio density functional studies of stepped Ta…
Concerted experimental and numerical studies of step bunching on vicinal crystal surfaces resulting from step-down electromigration of partially charged adatoms, confirmed the theoretical prediction of scaling dependence of the minimal…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
Steps with spacings of microns form on top of mesas fabricated on Si(111) that is annealed at temperatures where sublimation becomes important. Upon annealing, mesas first develop ridges along their edges, effectively creating craters which…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
We consider the shape of crystals which are soft in the sense that their elastic modulus $\mu$ is small compared to their surface tension $\gamma$, more precisely $ \mu a < \gamma$ where $a$ is the lattice spacing. We show that their…
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Platinum crystals displaying four different vicinal surfaces…
The acceleration of charged particles (electrons and protons) in flaring solar active regions is analyzed by numerical experiments. The acceleration is modelled as a stochastic process taking place by the interaction of the particles with…
Entropy effects substantially modify the growth of self-assembled Ge nanostructures on vicinal Si (001) surfaces. As shown by variable temperature scanning tunneling microscopy, this leads to new types of one dimensional nanostructures that…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
An ideal one-dimensional electronic system is formed along atomic chains on Au-decorated vicinal silicon surfaces but the nature of its low temperature phases has been puzzled for last two decades. Here, we unambiguously identify the low…
Images of the morphology of GaN (0001) surfaces often show half-unit-cell-height steps separating a sequence of terraces having alternating large and small widths. This can be explained by the $\alpha \beta \alpha \beta$ stacking sequence…
Ultra-high temperature ceramics (UHTCs) are promising materials for use in next-generation aerospace structures but have primarily been used as monolithic materials or coatings due to processing limitations. Here, new functionality (e.g.,…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
Some typical overlap/potential energy integrals which occur in the use of extended Hylleraas-configuration interaction (E-Hy-CI) functions with Slater-type orbital (STO) basis for two-electron atomic structure calculations, have been…
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional theory. First, we systematically compare energies and ground…