Related papers: First principles study of the Si(557)-Au surface
The Single Ion Differential alpha Measurement (SIDAM) method for measuring fine stucture variations (daa)and its figures of merit are illustrated together with the results produced by means of FeII absorption lines of QSO intervening…
The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
A method is suggested for estimation of structural properties of amorphous fullerene and its derivatives produced by vacuum annealing. The method is based on the fitting of the neutron or x-ray powder diffraction patterns for scattering…
Atomic scale nanowires attract enormous interest in a wide range of fields. On the one hand, due to their quasi-one-dimensional nature, they can act as a experimental testbed for exotic physics: Peierls instability, charge density waves,…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In…
We report experiments on surface nanopatterning of Si targets which are irradiated with 2 keV Ar + ions impinging at near-glancing incidence, under concurrent co-deposition of Au impurities simultaneously extracted from a gold target by the…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…
Point-proton density distributions are deduced for 130 stable nuclei from $^{7}\mathrm{Li}$ to $^{232}\mathrm{Th}$ from nuclear charge densities determined in elastic electron scattering. There are 171 cases are presented in model-dependent…
Measurements of the fine-structure constant alpha require methods from across subfields and are thus powerful tests of the consistency of theory and experiment in physics. Using the recoil frequency of cesium-133 atoms in a matter-wave…
Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPLS all-atom interaction potential model for aldehydes has…
We report experiments on spatial switching dynamics and steady state structures of passive nonlinear semiconductor resonators of large Fresnel number. Extended patterns and switching front dynamics are observed and investigated. Evidence of…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
We present the first systematic nonlocal dispersive optical model analysis using both bound-state and scattering data of $^{16,18}$O, $^{40,48}$Ca, $^{58,64}$Ni, $^{112,124}$Sn, and $^{208}$Pb. In all systems, roughly half the total nuclear…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…