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991.
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects around an electron set into a conduction-band Wannier orbital. This is done by allowing the valence orbitals to relax within a self-consistent field (SCF) calculation. The diagonal matrix element of the Hamiltonian leads to a shift of the center of gravity of the conduction band while the off-diagonal matrix elements result in a small reduction of the conduction-electron bandwidth. This calculation is supplemented by the computation of the loss of ground-state correlations due to the blocked Wannier orbital into which the added electron has been placed. The same procedure applies to the removal of an electron, i.e., to the valence bands. But the latter have been calculated previously in some detail and previous results are used to estimate the energy gap in the two materials. The numerical data reported here show that the methods works, in principle, but that some extension of the scheme is also necessary to obtain fully satisfactory results.Dedicated to J.-P. Malrieu on the occasion of his 60th birthday 相似文献
992.
I. P. Dobrovol’skaya M. V. Mokeev Yu. N. Sazanov A. V. Gribanov T. E. Sukhanova 《Russian Journal of Applied Chemistry》2006,79(8):1312-1315
Variation of the supramolecular structure of heat-resistant polymide films in the course of high-temperature treatment was studied by X-ray diffraction analysis and NMR spectroscopy in solids. 相似文献
993.
V. N. Kizhnyaev A. F. Pokatilov L. I. Vereshchagin L. V. Adamova A. P. Safronov A. I. Smirnov 《Russian Journal of Applied Chemistry》2006,79(7):1167-1173
Carbon-chain polymers with 1,3,4-oxadiazole rings were prepared by radical polymerization and polymer-analogous transformations. The kinetic relationships of the polymerization of vinyl-1,3,4-oxadiazole monomers and some properties of the resulting polymers were studied. The thermodynamics of interaction of poly-2-vinyl-5-methyl-1,3,4-oxadiazole, a nonionic water-soluble polymer, with water was examined. 相似文献
994.
V. M. Lembrikov V. V. Volkova G. P. Zhavoronkova L. V. Konyakhina 《Russian Journal of Applied Chemistry》2006,79(2):196-200
Data on the equilibrium distribution of phosphoric acid among the aqueous and organic phases in extraction of phosphoric acid with tri-n-butyl phosphate are presented for the system constituted by phosphoric acid produced from the Khibiny concentrate and by the extracting agent from the industrial system for purification of extraction phosphoric acid at 25–50°C. 相似文献
995.
P. K. Sazonov G. A. Artamkina I. P. Beletskaya 《Russian Journal of Organic Chemistry》2006,42(3):438-447
The nucleophilic aromatic and vinyl substitution using diaza-18-crown-6 as nucleophile afforded a number of its N,N’-diaryl-[aryl = 2,4-(NO2)2C6H3, 4-C5F4N, 4-CF3C6F4] and N,N’-dialkenyl-substituted derivatives [alkenyl = PhC(O)CH=CH, MeOCOCH=CH, (EtO2C)2C=C(Ph), etc.]. Arylation of diaza-18-crown-6 with nonactivated aryl bromides, such as 4-Me2NC6H4Br, 4-MeOC6H4Br, C6H5Br, and 4-CF3C6H4Br, was effected under catalysis by palladium complexes. N,N’-Diaryldiaza-18-crowns-6 having electron-acceptor substituents in the aromatic rings turned out to be incapable of forming complexes with metal cations, while their analogs containing electron-donor para-methoxy and para-dimethylamino groups gave complexes with barium perchlorate. 相似文献
996.
Tobias P. Kunzler Christoph M. Sprecher Nicholas D. Spencer 《Applied Surface Science》2006,253(4):2148-2153
Gradient surfaces allow rapid, high-throughput investigations and systematic studies in many disparate fields, including biology, tribology and adhesion. We describe a novel method for the fabrication of material-independent morphology gradients, involving a two-step process of particle erosion followed by a chemical polishing procedure that preferentially removes features with a small radius of curvature as a function of time. Gradients are fabricated on aluminium surfaces, but they may be readily transferred to other materials via a replication technique, which allows for the production of identical roughness gradient samples with any chosen surface chemistry. The gradients have been characterized by means of scanning electron microscopy and optical profilometry. Standard roughness parameters (Ra, Rq, Rz, Sm and Sk) were calculated from optical profilometry data. The roughness has also been assessed over different wavelength windows by means of a fast Fourier transformation approach. 相似文献
997.
998.
B. D. Kabulov K. A. Akhundzhanov F. U. Yunusov O. A. Shpigun S. S. Negmatov 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2007,81(3):354-356
The hydrolytic polycondensation of tetraethoxysilane in the presence of various polymers (polyacrylonitrile, polycaproamide, and chitosan) as templates was performed with the use of the sol-gel technology to obtain nanohybrid composite polymer-silica sorbents-nanofractals. 相似文献
999.
E. Baggio Saitovitch F. J. Litterst I. Souza Azevedo R. B. Scorzelli 《Hyperfine Interactions》1989,50(1-4):529-535
The Mössbauer spectra of YBa2(Cu1?x Fe x )3O7 at room temperature show several doublets attributed to Fe in Cu(1) sites with different oxygen configurations. Here we present a systematic study performed at 4.2 K forx=0.005, 0.01, 0.03, 0.05, 0.10, 0.15. To obtain information about the magnetic ordered state two samples, withx=0.005 andx=0.15, have been studied at 4.2 K underB ext=5 T. The Mössbauer spectra indicate that the iron moments are polarized forx=0.005, while in the ordered state (x=0.15) they have an antiferromagnetic or spin-glass-like arrangement with high anisotropy. 相似文献
1000.
R. L. Moreira P. Saint-Grgoire M. Lopez M. Latour 《Journal of Polymer Science.Polymer Physics》1989,27(3):709-722
The thermal and dielectric behaviors of poly(vinylidene fluoride-trifluoroethylene) copolymers near the ferroelectric-to-paraelectric phase transition are investigated for samples with 20, 25, 30, and 40 mol% trifluoroethylene (TrFE). The data suggest that the transition becomes continuous for a particular composition near 50 mol% TrFE. Experimental data are sensitive to thermal history (kinetics of crystallization, and kinetics and cycling over the structural transition). It is found that several anomalies are present at the structural change, and in particular the 30 mol% TrFE sample shows the most marked anomalies. These phenomena can be attributed to defects, but another possibility would be the existence of an intemediate supplementary phase. Both hypotheses are discussed. 相似文献