Beryllium Effect on the Energy Band Gaps and the Electronic Charge Density of the Alloy (Be, Cd) Se

2019 ◽  
Vol 297 ◽  
pp. 131-142
Author(s):  
Hadjer Saheb ◽  
Abderrachid Bechiri
Keyword(s):  
Charge Density ◽  
Electronic Band Structure ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Virtual Crystal Approximation ◽  
Electronic Band ◽  
Empirical Pseudopotential Method ◽  
Zinc Blende ◽  
Disorder Effect ◽  
Zinc Blende Structure

In the present study, we have computed the electronic band structure and electronic charge density of the alloy (Be, Cd)Se in the zinc-blende structure; using the local Empirical Pseudopotential Method (EPM), which takes into account the disorder effect into the Virtual Crystal Approximation (VCA) by introducing an effective potential disorder. The obtained results show a reasonable agreement with the available experimental data. Detailed plots of the valence charge distribution along the [111] direction and in the (110) plane are also presented and discussed.

scholarly journals Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

2015 ◽  
Vol 2015 ◽  
pp. 1-11 ◽  
Author(s):  
Jisha Annie Abraham ◽  
Gitanjali Pagare ◽  
Sankar P. Sanyal
Keyword(s):  
Optical Properties ◽  
Charge Density ◽  
Density Of States ◽  
Density Functional ◽  
Electronic Charge ◽  
Ambient Conditions ◽  
Electronic Charge Density ◽  
Electronic Band ◽  
Metallic Behavior ◽  
Calculated Density

The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA + U approach to get accurate results in the present study. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The calculated density of states at the Fermi level N(EF) shows good agreement with the available experimental results. The calculated electronic charge density plots show the presence of ionic bonding in all the compounds along with partial covalent bonding except in GdIn3. The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, reflectivity, and energy-loss function were calculated and discussed in detail.

Microcrystalline β-RbNd(MoO4)2: spin polarizing DFT+U

RSC Advances ◽  
2015 ◽  
Vol 5 (56) ◽  
pp. 44960-44968 ◽  
Author(s):  
A. H. Reshak
Keyword(s):  
Density Functional ◽  
Electronic Band Structure ◽  
Electronic Charge ◽  
Charge Density Distribution ◽  
Electronic Charge Density ◽  
Electronic Band ◽  
Functional Theory ◽  
Hubbard Hamiltonian ◽  
The Density Functional Theory ◽  
Structure Density

Using the density functional theory plus Hubbard Hamiltonian we have investigated the spin up/down electronic band structure, density of states, electronic charge density distribution and the dispersion of the optical properties of microcrystalline β-RbNd(MoO4)2.

Electronic charge density and bonding in two NiAs‐type solids: TiS and VS

1982 ◽  
Vol 76 (8) ◽  
pp. 4080-4088 ◽  
Author(s):  
Jan Nakahara ◽  
Hugo Franzen ◽  
David K. Misemer
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Nias Type

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

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