Search results for " Methods"
showing 10 items of 4102 documents
Ab initiocalculations of BaTiO3(111) surfaces
2013
The article presents the results of calculations of polar (111) surface relaxations and energetics using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. Using a hybrid B3LYP approach, the surface relaxation has been calculated for the two possible Ti and BaO3 BaTiO3 (111) surface terminations. For both Ti- and BaO3-terminated BaTiO3 (111) surfaces, the upper layer atoms relax inward. The second layer atoms, with the sole exception of Ti-terminated BaTiO3 (111) surface Ba atom, relax outward. The calculated surface relaxation energy for Ti-terminated BaTiO3 (111) surface is more than two times larger than the surface relaxation energy for BaO3-terminated BaTi…
Ab initio calculations of the Ni K ‐edge XANES in Ni c Mg 1‐c O solid solutions
2005
An interpretation of the Ni K-edge X-ray absorption near edge structure (XANES) in pure NiO and NicMg1-cO solid solutions is given based on three types of ab initio theoretical calculations: the full-multiple-scattering (FMS) approach, the finite difference method (FDM) and the full potential linear muffin-tin orbital (FP-LMTO) method within the LSDA+U approach. The first two methods differ in the cluster potential approximation: the spherically symmetric muffin-tin potential is used in the FMS approach, whereas a non-muffin-tin numerical potential makes the core of the FDM. We found that the FMS and FDM techniques allow rather accurate description of the experimental XANES signal especiall…
Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4
2015
We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.
Ab Initio Studies of Disilazanes: Structures and Vibrational Properties of Hexachloro-, Hexamethyl-, and Tetrachlorodisilazane
1999
The structures of hexachlorodisilazane, NH(SiCl3)2, and hexamethyldisilazane, NH(SiMe3)2, have been calculated at HF/6-31G* and MP2/6-31G* levels. Both contain planar HNSi2 skeletons and show the expected staggering of the substituents as seen along the Si‚‚‚Si direction, as previously found in the electron diffraction structure of the hexamethyl compound. Unlike the latter, however, the ab initio structures both belong to the C2 point group. Force fields for these two molecules and for tetrachlorodisilazane, NH(SiHCl 2)2, were calculated at the HF level and scaled to produce vibration frequencies for comparison with previously obtained spectra. For NH(SiCl3)2, all but five of the fundament…
Ab initio calculation of wurtzite‐type GaN nanowires
2007
Ab initio calculations of wurtzite-type GaN nanowires have been performed using density functional theory. Different shapes of nanowires of with similar diameters of around 2 nm have been considered to determine the stability of the structures. The quantitative similarities in the local properties obtained and dangling bond energies of nanowires and bulk surfaces have lead to a simple model model for a calculation of effective Young's modulus of nanowires of arbitrary diameters and shapes. The size dependence of the Young's modulus reveals a softening of GaN nanowires with the decrease of the diameter. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Spectroscopic Investigation of the System TeCl4/[NEt4]PF6 in Solution and the Crystal Structure of [NEt4]2[Te2Cl10].
2005
Solutions containing TeCl 4 and [NEt 4 ][PF 6 ] in CH 2 Cl 2 were investigated by means of UV/vis and NMR spectroscopy in order to study the complex chemistry of TeCl 4 with the [PF 6 ] - anion. The results show formation of [TeCl 5 ] - and strong interactions of [PF 6 ] - with a tellurium containing species, presumably [TeCl 3 ] + . The life time of the Te I V -PF 6 complex is long enough to give different signals in the 1 9 F NMR spectrum of a solution containing excess [PF 6 ] - . Even a fivefold excess of Cl - ions over [PF 6 ] - does hardly lead to a dissociation of [TeCl 3 ...PF 6 ]. Crystals of [NEt 4 ] 2 [Te 2 Cl 1 0 ] were obtained from a 4:1 solution of [NEt 4 ]PF 6 and TeCl 4 in …
Electron Crystallography on Polymorphs
2006
Structure analysis via electron diffraction in combination with x-ray powder diffraction and simulation methods has been performed on single crystals of small organic molecules which form polymorphs. For two different examples of pigments and non-linear optical active material data collection, cell parameter and space group determination, structure analysis and refinement are discussed.
A 'Butterfly'-shaped Water Tetramer in a Cu4 Complex Supported by a Hydrazone Ligand: Synthesis, Crystal Structure, Magnetic Properties, and Quantum …
2009
A potentially tetradentate NOOO donor hydrazone ligand, LH2 (condensation product of benzhydrazide with O-vanillin) generates a tetranuclear CuII complex [Cu4(L)4]·4H2O (1), whose void spaces are occupied by water tetramers presenting a ‘butterfly’ conformation with the highest dihedral angle reported to date, as revealed by its X-ray crystal structure. 1 has also been characterized using various spectroscopic techniques, including IR, UV-vis, and elemental analysis. Variable temperature magnetic susceptibility measurements reveal the presence of moderate antiferromagnetic intra-tetramer coupling between the four CuII centres connected through simple oxo groups of the hydrazone ligand with…
Mesures, développement : le statut de la créativité en question
2016
Les particularités inhérentes à la créativité en tant que compétence transversale, analysées à partir d’une revue de littérature en psychologie et sociologie sur la mesure, le développement et les effets de la créativité, semblent lui conférer un statut restreint au sein du système éducatif français. D’une part, les incertitudes autour des effets à long terme de la créativité, tout comme la logique adéquationniste structurant l’organisation scolaire, maintiennent cette compétence à l’écart des principales finalités assignées au système éducatif français. D’autre part, celui-ci n’est pas outillé pour la mesurer, étant donné que ses méthodes d’évaluation ne permettent pas d’appréhender cette …
Timing techniques applied to distributed modular high-energy astronomy: the H.E.R.M.E.S. project
2021
The HERMES-TP/SP (High Energy Rapid Modular Ensemble of Satellites -- Technologic and Scientific Pathfinder) is an in-orbit demonstration of the so-called distributed astronomy concept. Conceived as a mini-constellation of six 3U nano-satellites hosting a new miniaturized detector, HERMES-TP/SP aims at the detection and accurate localisation of bright high-energy transients such as Gamma-Ray Bursts. The large energy band, the excellent temporal resolution and the wide field of view that characterize the detectors of the constellation represent the key features for the next generation high-energy all-sky monitor with good localisation capabilities that will play a pivotal role in the future …