Optical absorption and electronic band structure first-principles calculations ofα-glycine crystals

2008 ◽  
Vol 77 (11) ◽  
Author(s):  
M. Z. S. Flores ◽  
V. N. Freire ◽  
R. P. dos Santos ◽  
G. A. Farias ◽  
E. W. S. Caetano ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band

First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

2009 ◽  
Vol 113 (19) ◽  
pp. 8460-8464 ◽  
Author(s):  
Luyan Li ◽  
Weihua Wang ◽  
Hui Liu ◽  
Xindian Liu ◽  
Qinggong Song ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Doped Zno

THE ELECTRONIC BAND STRUCTURE OF AlN, AlSb, AlAs AND THEIR TERNARY ALLOYS WITH In

2006 ◽  
Vol 20 (22) ◽  
pp. 3199-3221 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
Ternary Alloys ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Energy Parameters

The electronic band structure of AlN , AlSb , AlAs and their ternary alloys with In has been investigated by ETB. The ETB method has been formulated for sp3d2 basis and nearest neighbor interactions of the compounds and its energy parameters have been derived from the results of the present first principles calculations carried on AlN , AlSb and AlAs . It has been found that the present ETB energy parameters can produce the band structure of the compounds and their ternary alloys with In successfully.

Highly Sensitive Strain Sensor Using Dumbbell-Shape Graphene Nanoribbon

2017 ◽  
Author(s):  
Qinqiang Zhang ◽  
Meng Yang ◽  
Ken Suzuki ◽  
Hideo Miura
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Room Temperature ◽  
Electronic Band Structure ◽  
Strain Sensor ◽  
Uniaxial Strain ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Highly Sensitive

A nano-scale strip of graphene is known as graphene nano-ribbon (GNR). Previous studies have shown that the armchair-type GNR (aGNR) can open the electronic band gap at room temperature, and the band gap increases monotonically with the decrease in the width of aGNR. The critical width at which aGNR shows semi-conductive characteristics at room temperature is about 70 nm, when it is passivated by hydrogen on both sides. However, the electronic band structure varies frequently as a function of the number of carbon atoms along its width direction. In order to decrease the large variation of the band gap of aGNR to control the electronic properties of GNR for highly sensitive sensors and high performance devices, the electronic band structure of various dumbbell-shape structure of aGNR was analyzed by first-principles calculations based on the density functional theory using implemented in SIESTA package. It was shown that the width of aGNR had a large effect on the electronic band structure and the amplitude of the fluctuation of the band gap as a function of the number of carbon atoms decreased drastically. The electronic band structure of various GNRs under the application of uniaxial strain was also analyzed by using the first-principles calculations, in this study. It was confirmed that the effective band gap of aGNR thinner than 70 nm varies drastically under the application of uniaxial strain, and this result clearly indicates the possibility of a highly sensitive strain sensor using dumbbell-shape GNR structures.

THE ELECTRONIC BAND STRUCTURE OF GaN, GaAs AND InxGa1-xAs1-yNy ALLOYS

2007 ◽  
Vol 21 (25) ◽  
pp. 4357-4375 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Energy Parameters ◽  
Bowing Parameter ◽  
Lattice Matched

The electronic band structure of GaN and GaAs has been investigated by ETB to obtain the band gap bowing of In x Ga 1-x As 1-y N y alloys lattice matched to GaAs . The ETB method has been formulated for sp3d2 basis and nearest neighbor interactions of the compounds, and its energy parameters have been derived from the results of the present first principles calculations carried out on GaN and GaAs . It has been found that the present ETB energy parameters are capable of producing the electronic band structure of corresponding compounds and the large bowing parameter of InGaAsN alloy.

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