Search results for "Band structure"
showing 5 items of 215 documents
Theoretical study of asymmetrically substituted poly(organosilanes)
1994
Summary form only given. Poly(organosilanes) [-SiRR'-] where R and R' represent various alkyl and aryl groups, are the subject of intense scientific and technological interest because of the interesting properties such as, intense near-UV absorption, highly efficient photoluminiscence, non-linear optical properties, these polymers present. In this contribution, we present the electronic structure of some asymmetrically substituted poly(organositanes). We have focused the study on the effect of the tacticity on the electronic structure of the polymer. We have employed ab initio methods to obtain reliable geometrical parameters. The band structure calculations have been performed using the va…
Hartree - Fock simulation of the Ag/MgO interface structure
1996
The atomic and electronic structure of the Ag/MgO interface are calculated using an ab initio Hartree - Fock computer code and a supercell model of a silver monolayer atop three layers of MgO substrate. The band structure, electronic density distribution and densities of states are analysed in detail for isolated and interacting slabs of a metal and MgO. The energetically most favoured adsorption position for Ag atoms is found to be above the O atoms, with the binding energy of 0.20 eV and the equilibrium Ag - O distance of 2.64 A. Neither appreciable charge transfer in the interfacial region, nor considerable population of bonds between the silver monolayer and the insulating substrate tak…
Broad-band Spectral Evolution of Scorpius X-1 along its Color-Color Diagram
2007
We analyze a large collection of RXTE archive data from April 1997 to August 2003 of the bright X-ray source Scorpius X-1 in order to study the broadband spectral evolution of the source for different values of the inferred mass accretion rate by studying energy spectra from selected regions in the Z-track of its Color-Color Diagram. A two-component model, consisting of a soft thermal component interpreted as thermal emission from an accretion disk and a thermal Comptonization component, is unable to fit the whole 3--200 keV energy spectrum at low accretion rates. Strong residuals in the highest energy band of the spectrum require the addition of a third component that can be fitted with a …
Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions
2019
The authors thank Eugene Kotomin and V. Kuzovkov for fruitful discussions and valuable suggestions. A.I.P thanks A.Moskina for the technical assistance in preparation of the manuscript. A.I.P also gratefully acknowledges a project LZP-2018/1-0214 from the Latvian Council of Science for partial support.
Deposition of tin sulfide thin films from tin(iv) thiolate precursors
2001
AACVD (aerosol-assisted chemical vapour deposition) using (PhS)(4)Sn as precursor leads to the deposition of Sn3O4 in the absence of H2S and tin sulfides when H2S is used as co-reactant. At 450 degreesC the film deposited consists of mainly SnS2 while at 500 degreesC SnS is the dominant component. The mechanism of decomposition of (PhS)(4)Sn is discussed and the structure of the precursor presented.