Search results for "Reciprocal lattice"
showing 8 items of 18 documents
The hydration shell of myoglobin.
1992
The space in the unit cell of a metmyoglobin crystal not occupied by myoglobin atoms was filled with water using Monte Carlo calculations. Independent calculations with different amounts of water have been performed. Structure factors were calculated using the water coordinates thus obtained and the known coordinates of the myoglobin atoms. A comparison with experimental structure factors showed that both the low and the high resolution regime could be well reproduced with 814 Monte Carlo water molecules per unit cell with a B-value of 50 A2. The Monte Carlo water molecules yield a smaller standard R-value (0.166) than using a homogeneous electron density for the simulation of the crystal w…
A new lattice action for studying topological charge
1996
We propose a new lattice action for non-abelian gauge theories, which will reduce short-range lattice artifacts in the computation of the topological susceptibility. The standard Wilson action is replaced by the Wilson action of a gauge covariant interpolation of the original fields to a finer lattice. If the latter is fine enough, the action of all configurations with non-zero topological charge will satisfy the continuum bound. As a simpler example we consider the $O(3)$ $\sigma$-model in two dimensions, where a numerical analysis of discretized continuum instantons indicates that a finer lattice with half the lattice spacing of the original is enough to satisfy the continuum bound.
Ab initio structure determination and quantitative disorder analysis on nanoparticles by electron diffraction tomography.
2017
Nanoscaled porous materials such as zeolites have attracted substantial attention in industry due to their catalytic activity, and their performance in sorption and separation processes. In order to understand the properties of such materials, current research focuses increasingly on the determination of structural features beyond the averaged crystal structure. Small particle sizes, various types of disorder and intergrown structures render the description of structures at atomic level by standard crystallographic methods difficult. This paper reports the characterization of a strongly disordered zeolite structure, using a combination of electron exit-wave reconstruction, automated diffrac…
Nanostructuring and strengthening of LiF crystals by swift heavy ions: AFM, XRD and nanoindentation study
2012
Abstract Modifications of the structure and micromechanical properties of LiF crystals under high-fluence irradiation (10 11 –10 13 ions cm −2 ) with swift C, Ti, Au and U ions of the specific energy of 11.1 MeV/u have been studied. In the case of heavy ions (U, Au), the AFM and SEM results reveal the bulk nanostructure consisting of columnar grains with nano-scale dimensions (50–100 nm). For lighter C ions the structure enriched with prismatic dislocation loops has been observed. High-resolution XRD reciprocal space maps for nano-structured LiF expose a mosaic-type structure with low-angle boundaries between grains.
Orbital origin and matrix element effects in the Ag/Si(111)-()R30° Fermi surface
2007
The Fermi surface (FS) of the Ag/Si(1 1 1)-3×3 reconstruction with an excess of Ag has been mapped by angle resolved photoemission spectroscopy with polarized light in a wide region of the reciprocal space and with different detection geometries. In contrast to previous results, a strong polarization dependence is observed. Applying the dipole selection rules, it is found that the surface state at the Fermi level, S1 state, has odd symmetry with respect to the mirror plane of the honeycomb-chained triangle structure, indicating that it is mainly derived from Ag 5px and 5py orbitals. This conclusion is revised in the new frame of a inequivalent-triangle structure for the Ag/Si(1 1 1)-3×3 at …
Microscopic theory of glassy dynamics and glass transition for molecular crystals.
2004
We derive a microscopic equation of motion for the dynamical orientational correlators of molecular crystals. Our approach is based upon mode coupling theory. Compared to liquids we find four main differences: (i) the memory kernel contains Umklapp processes, (ii) besides the static two-molecule orientational correlators one also needs the static one-molecule orientational density as an input, where the latter is nontrivial, (iii) the static orientational current density correlator does contribute an anisotropic, inertia-independent part to the memory kernel, (iv) if the molecules are assumed to be fixed on a rigid lattice, the tensorial orientational correlators and the memory kernel have …
Ornstein-Zernike equation and Percus-Yevick theory for molecular crystals
2004
We derive the Ornstein-Zernike equation for molecular crystals of axially symmetric particles and apply the Percus-Yevick approximation to this system. The one-particle orientational distribution function has a nontrivial dependence on the orientation and is needed as an input. Despite some differences, the Ornstein-Zernike equation for molecular crystals has a similar structure as for liquids. We solve both equations for hard ellipsoids on a sc lattice. Compared to molecular liquids, the tensorial orientational correlators exhibit less structure. However, depending on the lengths a and b of the rotation axis and the perpendicular axes of the ellipsoids, different behavior is found. For obl…
Hybrid multiple diffraction in semipolar wurtzite materials: (\bf 01\overline{1}2)-oriented ZnMgO/ZnO heterostructures as an illustration
2017
X-ray diffraction has been widely used to characterize the structural properties (strain and structural quality) of semiconductor heterostructures. This work employs hybrid multiple diffraction to analyzer-oriented Zn1−xMgxO layers grown by molecular beam epitaxy on ZnO substrates. In such a low-symmetry material system, additional features appear in symmetric reflection scans, which are described as arising from hybrid multiple diffraction. First, the Bragg conditions necessary for these high-order processes to occur are introduced and applied to explain all the observed satellite reflections, identify the planes that contribute and computea priorithe angles at which they are observed. Fur…