Related papers: Ab-initio density functional studies of stepped Ta…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
We present explicit analytic, twice-differentiable expressions for the temperature-dependent anisotropic step line tension and step stiffness for the two principal surfaces of face-centered-cubic crystals, the square {001} and the hexagonal…
A screening study of the steam reforming reaction (CH_4 + H_2O -> CO + 3H_2) on early transition-metal carbides (TMC's) is performed by means of density-functional theory calculations. The set of considered surfaces includes the…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
Four-point measurements using a multi-tip scanning tunneling microscope (STM) are carried out in order to determine surface and step conductivities on Si(111) surfaces. In a first step, distance-dependent four-point measurements in the…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Recent experiments have shown that the striking structure formation in dewetting films of evaporating colloidal nanoparticle suspensions occurs in an ultrathin `postcursor' layer that is left behind by a mesoscopic dewetting front. Various…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
Bunching of steps at the surface of growing crystals can be induced by both directions of the driving force: step up and step down. The processes happen in different adatom concentrations and differ in character. In this study we show how…
We report on calculations of the formation energies of several [100] and [110] oriented step structures on biaxially stressed Si and Ge (001) surfaces. It is shown that a novel rebonded [100] oriented single-height step is strongly…
Calculations of the potential energy surface for tracer Ga and In adatoms above three GaAs (111)A surface reconstructions are presented in order to understand the growth conditions required to form axial heterostructures in GaAs/InGaAs…
Under heating, $\alpha$-AlF$_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the $T$=0 energy surface in the structural parameter space,…
In situ low-energy electron microscopy was used to study interlayer mass transport kinetics during annealing of three-dimensional (3D) TiN(111) mounds, consisting of stacked 2D islands, at temperatures T between 1550 and 1700 K. At each T,…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
We study the onset and development of ledge instabilities during growth of vicinal metal surfaces using kinetic Monte Carlo simulations. We observe the formation of periodic patterns at [110] close packed step edges on surfaces vicinal to…
Bunching and meandering instability of steps at the 4H-SiC(0001) surface is studied by the kinetic Monte Carlo simulation method. Change in the character of step instability is analyzed for different rates of particle jumps towards step. In…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…