The influence of replacing Se by Te on electronic structure and optical properties of Tl4PbX3(X = Se or Te): experimental and theoretical investigations

RSC Advances ◽  
2015 ◽  
Vol 5 (124) ◽  
pp. 102173-102181 ◽  
Author(s):  
A. H. Reshak ◽  
Z. A. Alahmed ◽  
I. E. Barchij ◽  
M. Yu. Sabov ◽  
K. J. Plucinski ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Charge Density ◽  
Single Crystals ◽  
Energy Band ◽  
Energy Band Structure ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Theoretical Investigations

The energy band structure, electronic charge density and optical features of Tl4PbSe3and Tl4PbTe3single crystals were studied within a framework of the recently modified Becke–Johnson potential (mBJ).

Study on Electronic Structure and Optical Properties of 21R-SiC Polytype

2014 ◽  
Vol 602-605 ◽  
pp. 2922-2925
Author(s):  
Fu Chun Zhang ◽  
Wei Hu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dielectric Function ◽  
Energy Band ◽  
Density Functional ◽  
Calculated Data ◽  
Lattice Parameter ◽  
Energy Band Structure ◽  
Electric Charge Density

The density functional theory based on first-principles plane wave ultrasoft pseudopotential method is adopted to study the electronic structure and the optical linear response function of 21R-SiC. The calculated data include the lattice parameter, the energy band structure, the density of states, the electric charge density, the complex dielectric function and the absorption coefficient, theoretically giving the relationship between the electronic structure and the optical properties of 21R-SiC. The dielectric function and the extinction coefficient of 21R-SiC are investigated by using the calculated energy band structure to provide the theoretical basis for the design and application of 21R-SiC photoelectric material. At the same time, the calculating result also provides the possibility for us to accurately monitor and control the growth process of SiC material.

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.

Electronic Structure and Optical Properties of SrTi0.5Zr0.5O3

2013 ◽  
Vol 846-847 ◽  
pp. 1919-1922
Author(s):  
Hong Liang Pan ◽  
Teng Li ◽  
Shi Liang Yang ◽  
Yi Ming Liu
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Energy Band ◽  
Electronic Energy ◽  
Energy Band Structure ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structure Density ◽  
Pseudo Potential ◽  
Electronic Energy Band

The electronic-energy band structure and optical properties of SrTi0.5Zr0.5O3are calculated by the pseudo-potential plane wave (PP-PW) mehod with the generalized gradient approximation (GGA). The energy band structure, density of states (DOS) are obtained. The optical properties including the dielectric function, reflectivity, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.

Energy-Band Structure and Optical Properties of GaSb,

1970 ◽  
Vol 1 (6) ◽  
pp. 2827-2827
Author(s):  
H. I. Zhang ◽  
J. Callaway
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Energy Band ◽  
Energy Band Structure

Energy band structure and optical properties of CdSnP2

1971 ◽  
Vol 4 (2) ◽  
pp. 311-318 ◽  
Author(s):  
A. N. Pikhtin ◽  
V. N. Razbegaev ◽  
N. A. Goryunova ◽  
E. I. Leonov ◽  
V. M. Orlov ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Energy Band ◽  
Energy Band Structure
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