First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential

2008 ◽  
pp. 13-21
Author(s):  
S. Kishino ◽  
K. Sueoka ◽  
H. Yoshida
Keyword(s):  
Gallium Arsenide ◽  
Band Structure ◽  
First Principles ◽  
Energy Band ◽  
Energy Band Structure ◽  
First Principles Calculation ◽  
Madelung Potential

Polyimide Electronic Structural and Optical Properties from First Principles Calculations

2011 ◽  
Vol 694 ◽  
pp. 597-601
Author(s):  
Jia Qi Lin ◽  
Jing Leng ◽  
Ming Hui Xia ◽  
Jun Hui Shi ◽  
Qing Guo Chi
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Spectral Characteristics ◽  
Energy Band Structure ◽  
First Principles Calculations ◽  
Structural And Optical Properties ◽  
The Relationship

The electronic structural and optical properties of Polyimide (PI) are studied by first principle method of density theory. It is shown that molecules orbit contribution of PI is derived from carbon 2p orbital and oxygen 2p orbital, respectively,and the band gap from the energy band structure is much smaller than that of the experimental value. It is also found that the band gap calculated from the absorption edge of absorption spectra is in agreement with the result of the energy band structure. Furthermore, the relationship between the formation of dielectric function peaks and other spectral characteristics is interpreted.

Energy Band Structure of Germanium

1967 ◽  
Vol 22 (2) ◽  
pp. 491-497 ◽  
Author(s):  
D. J. Morgan ◽  
J. A. Galloway
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Energy Band Structure

The Energy Band Structure of Polyacene with Soliton Excitation

1997 ◽  
Vol 11 (11) ◽  
pp. 477-483 ◽  
Author(s):  
Z. J. Li ◽  
H. B. Xu ◽  
K. L. Yao
Keyword(s):  
Band Structure ◽  
Charge Density ◽  
Energy Band ◽  
Energy Gap ◽  
Electronic States ◽  
Energy Band Structure ◽  
Energy Spectra ◽  
Energy Band Gap ◽  
The One ◽  
Soliton Excitation

Starting from the extensional Su–Schrieffer–Heeger model taking into account the effects of interchain coupling, we have studied the energy spectra and electronic states of soliton excitation in polyacene. The dimerized displacement u0 is found to be similar to the case of trans-polyacetylene, and equals to 0.04 Å. The energy-band gap is 0.38 eV, in agreement with the results derived by other authors. Two new bound electronic states have been found in the conduction band and in the valence band, which is different from the one of trans-polyacetylene. There exists two degenerate soliton states in the center of energy gap. Furthermore, the distribution of charge density and spin density have been discussed in detail.

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