An analysis of the topology of the electron charge density and the reactant-product electronic structure variation along the intrinsic reaction coordinate

2001 ◽  
Vol 86 (2) ◽  
pp. 151-166 ◽  
Author(s):  
Luis Rincón ◽  
Rafael Almeida
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Electron Charge ◽  
Structure Variation ◽  
Electron Charge Density

ELECTRONIC STRUCTURE AND ELECTRON CHARGE DENSITY IN THE INTERATOMIC BONDS OF BiSBr and BiSeBr CRYSTALS

2013 ◽  
Vol 27 (23) ◽  
pp. 1350122 ◽  
Author(s):  
A. AUDZIJONIS ◽  
R. SEREIKA
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Density Functional ◽  
Partial Density ◽  
Electronic Charge ◽  
Full Potential ◽  
Electron Charge ◽  
Generalized Gradient ◽  
Electron Charge Density ◽  
Plane Wave Method

Electronic structure and electronic charge density in the interatomic bonds are investigated with ab initio calculations based on the density-functional theory. The full potential linearized augmented plane-wave method was used with the generalized gradient approximation. Considering the partial density of states the electron charge density distribution in the Bi , S , Se and Br atomic bonds is caused by Bi-6p , S-3p , Se-4p , Br-4p orbital hybridization. Electronic charge distribution of one BiSBr and BiSeBr molecule range suggest that the Bi – S , Bi – Se and Bi – Br bonds are covalent–ionic type. Bi – S and Bi – Se bonds are strong covalent with a not great ionicity factor ([Formula: see text], Bi – S ; [Formula: see text], Bi – Se ). Bi – Br bonds are covalent type with a larger ionicity factor ([Formula: see text], Bi – Br ).

Environment Sensitive Embedding Energies of Impurities, and Grain Boundary Relaxation in Iron

1991 ◽  
Vol 238 ◽  
Author(s):  
Genrich L. Krasko
Keyword(s):  
Charge Density ◽  
First Principles ◽  
Electron Charge ◽  
Deformation Wave ◽  
Electron Charge Density ◽  
Impurity Site ◽  
Embedded Atom ◽  
Bcc Iron ◽  
Boundary Relaxation ◽  
Low Solubility

ABSTRACTImpurities, such as H, P, S, B, etc, have a very low solubility in iron, and therefore prefer to segregate at the grain boundaries (GBs). In order to analyze the energetics of the impurities on the iron GB, the LMTO calculations were performed on a simple 8-atom supercel 1 emulating a typical (capped trigonal prism) GB environment. The so-called “environment-sensitive embedding energies” were calculated for H, B, C, N, O, Al, Si, P, and S, as a function of the electron charge density due to the host atoms at the impurity site. It was shown that, at the electron charge density typical of a GB, B and C have the lowest energy among the analyzed impurities, and thus would compete with them for the site on the GB, tending to push the other impurities off the GB. The above energies were then used in a modified Finnis-Sinclair embedded atom approach for calculating the equilibrium interplanar distances in the vicinity of a (111) σ3 tilt GB plane, both for the clean GB and that with an impurity. These distances were found to be oscillating, returning to the equilibrium spacing between (111) planes in bulk BCC iron by the 10th-12th plane off the GB plane. H, B, C, N and O actually dampen the deformation wave (making the oscillation amplitudes less than in the clean GB), while, Al, Si, P and S result in an increase of the oscillations. The effect of B, C, N and O may be interpreted as cohesion enhancement; this conclusion supports our earlier first-principles results [1] on B and C.

X-Ray Electron Charge Density Distribution in Silicon

1986 ◽  
Vol 137 (2) ◽  
pp. 441-447 ◽  
Author(s):  
U. Pietsch ◽  
V. G. Tsirelson ◽  
R. P. Ozerov
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electron Charge ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
X Ray
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