Related papers: Lattice strain at c-Si surfaces: a density functio…
We present a framework for calculating the surface density profile of a stain deposited by a drop with a receding contact line. Unlike a pinned drop, a receding drop pushes fluid towards its interior, continuously deposits mass across its…
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…
Lattices in three dimensions are oft studied from the ``reciprocal space'' perspective of diffraction. Today, the full lattice of a crystal can often be inferred from direct-space information about three sets of non-parallel lattice planes.…
Core-shell nanowires made of Si and Ge can be grown experimentally with excellent control for different sizes of both core and shell. We have studied the structural properties of Si/Ge and Ge/Si core-shell nanowires aligned along the…
We present a method to determine the strain tensor and local lattice rotation with Dark Field X-ray Microscopy. Using a set of at least 3 non-coplanar, symmetry-equivalent Bragg reflections, the illuminated volume of the sample can be kept…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
Motivated by the concept of partial ergodicity, we present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface. We show analytically that the…
The band structure, density of states, and the Fermi surface of a tungsten oxide WO$_{2.9}$ with idealized crystal structure (ideal octahedra WO$_6$ creating a "square lattice") is obtained within the density functional theory in the…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
The simulations of field-evaporation processes for silicon atoms on various Si(001) surfaces are implemented using the first-principles calculations based on the real-space finite-difference method. We find that the atoms which locate on…
Stress or strain analysis for each atom around structural defects in a crystal is difficult. We propose a new analytical approach based on the eminent Embedding Atom Method(EAM) potential. We observe that the ratio $R$ between the repulsive…
An electrodynamic technique is developed for determining the components of surface impedance and complex conductivity tensors of HTSC single crystals on the basis of measured quantities of a quality factor and a resonator frequency shift. A…
A two dimensional crystalline layer is found at the surface of the liquid eutectic Au$_{82}$Si$_{18}$ alloy above its melting point $T_M=359 ^{\circ}$C. Underlying this crystalline layer we find a layered structure, 6-7 atomic layers thick.…
Density-functional calculations are used to verify the atomic structure of the hexagonal In/Si(111)-($\sqrt{7}\times\sqrt{3}$) surface, which has been considered to represent an ultimate two-dimensional (2D) limit of metallic In overlayers.…
We demonstrate the production of high density cold atom samples (2e14 atoms/cc) in a simple optical lattice formed with YAG light that is diffracted from a holographic phase plate. A loading protocol is described that results in 10,000…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
We report total-energy calculations based on the density-functional theory that clarify microscopic mechanisms of initial stage of graphene formation on the SiC(0001) surface. We explore favorable reactions for desorption of either Si or C…
Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…