Related papers: Ab-initio density functional studies of stepped Ta…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
At low temperatures the interactions between like-oriented steps on a surface are believed to be dominated by elastic repulsions. This belief is based on the results of the classical continuum field theories of elasticity. Electrostatic…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…
We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be…
Step patterns on vicinal $(2\times1)$ reconstructed surfaces of noble metals Au(110) and Pt(110), miscut towards the (100) orientation, are investigated. The free energy of the reconstructed surface with a network of crossing opposite steps…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
We studied the step dynamics during sublimation and growth in the presence of electromigration force acting on the adatoms. In the limit of fast surface diffusion and slow kinetics of atom attachment-detachment at the steps we formulate a…
The problem addressed here can be concisely formulated as follows: given a stable surface orientation with a known reconstruction and given a direction in the plane of this surface, find the atomic structure of the steps oriented along that…
We use kinetic Monte Carlo simulations to understand growth- and etching-induced step bunching of 6H-SiC{0001} vicinal surfaces oriented towards [1-100] and [11-20]. By taking account of the different rates of surface diffusion on three…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
With a Si(001) vicinal surface in mind, we study step wandering instability on a vicinal surface with an anisotropic surface diffusion whose orientation dependence alternates on each consecutive terrace. In a conserved system step wandering…
The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an adatom on the flat surface, are presented. The step formation…
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress.…
We report for the first time the observation of bunching of monoatomic steps on vicinal W(110) surfaces induced by step up or step down currents across the steps. Measurements reveal that the size scaling exponent {\gamma}, connecting the…
Energy barriers for different moves of a single Rh adatom in the vicinity of steps on Rh(111) surface are studied with molecular statics. Interatomic interactions are modeled by the semi-empirical many-body Rosato-Guillope-Legrand…
The adsorption of pentacene on Cu(221), Cu(511) and Cu(911) is investigated using density functional theory (DFT) with the self-consistent inclusion of van der Waals (vdW) interactions. Cu(211) is a vicinal of Cu(111) while Cu(511) and…
We have calculated the vibrational dynamics and thermodynamics for Cu adatom hopping on terraces and near step edges on Cu(100) and Cu(110), using the embedded atom method for the interatomic potential. The local vibrational densities of…
The results of a detailed study of the topological insulator Bi$_2$Se$_3$ surface state energy structure in the vicinity of surface steps using scanning tunneling microscopy and spectroscopy methods are presented. An increase in the…
Using a Monte Carlo method on a lattice model of a vicinal surface with short-range step-step attraction, we show that, at low temperature and near equilibrium, there is an inhibition of the motion of macro-steps. This inhibition leads to a…