A self‐consistent determination of the atomic and electronic structure of a model liquid metal

1994 ◽  
Vol 100 (10) ◽  
pp. 7836-7839 ◽  
Author(s):  
Martyn Winn ◽  
Gerhard Kahl
Keyword(s):  
Electronic Structure ◽  
Liquid Metal ◽  
Model Liquid ◽  
Self Consistent ◽  
Atomic And Electronic Structure

The Atomic and Electronic Structures of Grain Boundaries in Silicon-Carbide and Silicon

1990 ◽  
Vol 193 ◽  
Author(s):  
M. Kohyama ◽  
S. Kose ◽  
M. Kinoshita ◽  
R. Yamamoto
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Boundary Energy ◽  
Tight Binding ◽  
Atomic Model ◽  
Electrostatic Energy ◽  
Hrem Image ◽  
Self Consistent ◽  
First Time ◽  
Atomic And Electronic Structure

ABSTRACTThe atomic and electronic structure of the {122} Σ=9 grain boundary in cubic SiC has been calculated for the first time using the self-consistent tight-binding (SCTB) method. An atomic model consisting of zigzag arrangement of 5-membered and 7-membered rings similar to that in the same boundary in Si or Ge has been constructed from a HREM image, although Si-Si and C-C wrong bonds are repeated alternately at the interface in this model. We have also performed calculations of the same boundary in Si using the SCTB method for comparison, and have obtained the results similar to those previously obtained by other theoretical schemes. The calculated boundary energy in SiC has shown that the present atomic model can exist stably as compared with the two surfaces, and the calculated boundary electronic structure in SiC has no deep states in the gap as well as that in Si. However, it has been found that the the increase in the electrostatic energy caused by the wrong bonds is a large part of the present boundary energy in SiC differently from that in Si, and it has been shown that the wrong bonds introduce the wrong-bond localised states at the band edges and within the valence band.

Characterization of Atomic Defects and Their Aggregates Using Positron Annihilation Spectroscopy

1984 ◽  
Vol 41 ◽  
Author(s):  
R. W. Siegel ◽  
M. J. Fluss ◽  
L. C. Smedskjaer
Keyword(s):  
Electronic Structure ◽  
Positron Annihilation ◽  
Positron Annihilation Spectroscopy ◽  
Molecular Solids ◽  
Microstructure Development ◽  
Post Irradiation ◽  
Defect Sites ◽  
Atomic And Electronic Structure

AbstractPositrons localize in trapped states at a variety of defect sites in solids, from which they subsequently annihilate with unique observable characteristics. As such, the positron is a valuable probe for the study of these defects. Positron annihilation spectroscopy (PAS) has made significant contributions in recent years to the determination of atomic defect properties in metals and alloys, and in molecular solids as well. It has also been used extensively in the monitoring and characterization of vacancy-like microstructure development, as occurs during post-irradiation annealing. The characterization of defects using PAS is selectively reviewed and some possibilities for using the positron as a localized probe of the atomic and electronic structure of atomic defects and their aggregates are discussed.

Ab initio study of water: self-consistent determination of electronic structure and liquid state properties

1997 ◽  
Vol 276 (1-2) ◽  
pp. 20-25 ◽  
Author(s):  
Sarah Maw ◽  
Hirofumi Sato ◽  
Seiichiro Ten-no ◽  
Fumio Hirata
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Liquid State ◽  
Ab Initio Study ◽  
Self Consistent

Full Potential, Total Energy Lmto Calculation of Interface Structure in Ti-C and W-C Superlattices

1988 ◽  
Vol 141 ◽  
Author(s):  
David L. Price ◽  
Bernard R. Cooper
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Equilibrium Structure ◽  
Crystallographic Structure ◽  
Full Potential ◽  
Energy Calculations ◽  
Self Consistent ◽  
Electronic Structure Methods ◽  
Low Symmetry

AbstractWe discuss calculations of the electronic and crystallographic structure at the interfaces of titanium-carbon and tungsten-carbon superlattices. Specifically, we present total energy calculations for an arrangement of atoms designed to allow direct investigation of the competition between the formation of M-C bonds and C-C bonds. We conclude that the equilibrium structure is dominated by C-C bonding and so find that the interface has a graphite-like atomic arrangement rather than a carbide-like arrangement. These total energy calculations have been performed using a recently developed self-consistent linear combination of muffin-tin orbitals electronic structure method. This is a full-potential, all-electron, variation on standard LMTO electronic structure methods and, along with careful self-consistent determination of the parameters involved, allows accurate total energy calculations of the type of low symmetry systems involved in this study.

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