Iterative Atomic Charge Partitioning of Valence Electron Density

2019 ◽  
Vol 40 (7) ◽  
pp. 875-884 ◽  
Author(s):  
Sergei F. Vyboishchikov ◽  
Alexander A. Voityuk
Keyword(s):  
Electron Density ◽  
Valence Electron ◽  
Atomic Charge ◽  
Valence Electron Density ◽  
Charge Partitioning

INTERFACE ELECTRON STRUCTURE OFTiC–NiAlCOMPOSITES

2012 ◽  
Vol 19 (05) ◽  
pp. 1250056
Author(s):  
X.-F. TIAN ◽  
W.-K. ZHANG ◽  
Y. QI
Keyword(s):  
Electron Density ◽  
Valence Electron ◽  
Electron Structure ◽  
Matrix Composites ◽  
Communication Interface ◽  
Valence Electron Structure ◽  
Valence Electron Density ◽  
Intermetallic Matrix ◽  
Intermetallic Matrix Composites ◽  
Set Up

Intermetallic matrix composites reinforced with ceramic particles such as TiC have received increasing attention in recent years due to the combined potential of ceramics and intermetallics to give a desirable balance of properties. But an understanding of some experimental results presented elsewhere has remained elusive. In this communication, interface valence electron structure of TiC–NiAl composites was set up on the basis of Pauling's nature of the chemical bond, and valence electron density ρ of different atomic states TiC and NiAl composites in various planes was determined. From the viewpoint of biphase interface electron density continuing, the corresponding experimental phenomena are explained.

Review of polyhedral distortions as a multi-scale minimization of the electric polarization and their correlations with physical properties

2006 ◽  
Vol 62 (1) ◽  
pp. 9-15 ◽  
Author(s):  
Abderrahim Benabbas
Keyword(s):  
Physical Properties ◽  
Electron Density ◽  
Valence Electron ◽  
Cuprate Superconductors ◽  
Electric Polarization ◽  
Chemical Compositions ◽  
Multi Scale ◽  
Valence Electron Density ◽  
Formal Charge ◽  
Jahn Teller

The Jahn–Teller (JT) and non-Jahn–Teller polyhedral distortions are reviewed within the same context, based on a multi-scale minimization of the electric polarization by handling formal ionic valences and valence electron density. This model is applied to tetragonal distortions of octahedra, particularly in K2NiF4 structures with different formula types, along with doping. The predictions are always in good agreement with the observed data. In particular, the ferrodistortive order of JT distortions is obtained from formal charge polarizations, while the antiferrodistortive one is adopted when only the valence electron density is involved. The correlations between physical properties and octahedral elongations through the crystal structures on one side and chemical compositions on the other side are discussed according to this model for high-Tc cuprate superconductors and CMR manganites.

Investigation of chlorine valence electron density in SnCl4L2, SbCl5L and TiCl4L2 complexes

1995 ◽  
Vol 344 (1-2) ◽  
pp. 107-110 ◽  
Author(s):  
O.Kh. Poleshchuk ◽  
V.P. Elin ◽  
J. Koput ◽  
B. Nogaj ◽  
G.N. Dolenko
Keyword(s):  
Electron Density ◽  
Valence Electron ◽  
Valence Electron Density
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