Prediction of optically-active transitions in type-VIII guest-free silicon clathrate Si46: A comparative study of its physical properties with type-I counterpart through first-principles

2017 ◽  
Vol 122 (20) ◽  
pp. 205103 ◽  
Author(s):  
Nassim Ahmed Mahammedi ◽  
Marhoun Ferhat ◽  
Takao Tsumuraya ◽  
Toyohiro Chikyow
Keyword(s):  
Comparative Study ◽  
Physical Properties ◽  
First Principles ◽  
Optically Active ◽  
Type I ◽  
Type Viii ◽  
Free Silicon ◽  
Silicon Clathrate

Direct bandgap silicon through strain engineering of type-VIII silicon clathrate Si46: A first-principles study

2020 ◽  
Vol 250 ◽  
pp. 123021
Author(s):  
Nassim Ahmed Mahammedi ◽  
Hamza Gueffaf ◽  
Djellal Cherrad ◽  
Marhoun Ferhat ◽  
Mohammed Farouk Nakmouche
Keyword(s):  
First Principles ◽  
Strain Engineering ◽  
Direct Bandgap ◽  
Type Viii ◽  
First Principles Study ◽  
Silicon Clathrate

Raman spectroscopy of type-I and type-VIII silicon clathrate alloys Sr8AlxGa16−xSi30

2009 ◽  
Vol 487 (1-2) ◽  
pp. 47-51 ◽  
Author(s):  
H. Shimizu ◽  
Y. Takeuchi ◽  
T. Kume ◽  
S. Sasaki ◽  
K. Kishimoto ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Type I ◽  
Type Viii ◽  
Silicon Clathrate

scholarly journals First-Principles Investigation of the Impact of High Pressure on the Structural, Electronic and Elastic Oroperties of the Type-VIII Barium-Doped Silicon Clathrate Ba8Si46.

2018 ◽  
Author(s):  
Nassim Ahmed Mahammedi ◽  
Marhoun Ferhat
Keyword(s):  
Density Functional ◽  
Valence Band Maximum ◽  
Alpha Phase ◽  
Type I ◽  
Functional Theory ◽  
Type Viii ◽  
Silicon Clathrate ◽  
Doped Silicon ◽  
The Impact ◽  
Materials Studio

By means of density functional theory (DFT) calculations, we have investigated the effect of hydrostatic pressure on the structural, electronic and elastic properties of the barium-doped silicon clathrate Ba8Si46 in the type-VIII structure (α phase). Physical properties are calculated under different conditions of pressure (0 GPa to 45 GPa) using the GGA-PBE functional, those calculations have been performed using the Cambridge serial total energy package CASTEP code within the Materials Studio package. Electronic properties have shown that the type-VIII Ba8Si46 has metal-like properties with a fundamental bandgap of 1 eV. Under pressure the fundamental bandgap increases slightly and the positions of the valence band maximum VBM and the conduction band minimum CBM remain unchanged. We found that the compound is mechanically stable under the pressure range, but this needs to be confirmed experimentally through synthesis, a comparison with the type-I and the guest-free counterparts has exhibited promising features for the type-VIII Ba8Si46.

scholarly journals Chemical abundances variations and kinematical ages of multiple shell Planetary Nebulae and their haloes

1997 ◽  
Vol 180 ◽  
pp. 234-234
Author(s):  
M. A. Guerrero ◽  
A. Manchado
Keyword(s):  
Comparative Study ◽  
Physical Properties ◽  
Planetary Nebulae ◽  
Type I ◽  
Chemical Abundances

We have carried out a comparative study of the chemical abundances and physical properties of the haloes and main nebulae on a sample of type I multiple shell PNe: M 1-46, NGC 2438, NGC 5882, NGC 6543, NGC 6720, NGC 6751, and NGC 6826.

scholarly journals First-principles study of type-I and type-VIII Ba8Ga16Sn30 clathrates

2010 ◽  
Vol 107 (12) ◽  
pp. 123720 ◽  
Author(s):  
Yasushi Kono ◽  
Nobuyuki Ohya ◽  
Takashi Taguchi ◽  
Koichiro Suekuni ◽  
Toshiro Takabatake ◽  
...  
Keyword(s):  
First Principles ◽  
Type I ◽  
Type Viii ◽  
First Principles Study
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