Energy Band Structure for Metallic Polyacetylene

1992 ◽  
Vol 247 ◽  
Author(s):  
Chizuko Tanaka ◽  
Jiro Tanaka
Keyword(s):  
Electrical Properties ◽  
Band Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Energy Band Structure ◽  
Molecular Structures ◽  
Model Compounds ◽  
Band Calculation ◽  
One Dimensional ◽  
The One

ABSTRACTThe optimized molecular structures of doped polyacetylene model compounds are studied by the ab initio SCF MO method. The calculated structures are assigned to polaron, charged soliton and poison unit. The one dimensional energy band structures of the charged soliton-antisoliton and the polson-antipolson lattices are investigated. The latter one gives a quasi-metallic energy band. The results of the energy band calculation are consistent with the electrical properties and ultraviolet photoemission spectra of the doped polyacetylene.

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.

A new ab initio SCF pseudopotential energy band structure for KC8 (abstract)

1983 ◽  
Vol 8 (3-4) ◽  
pp. 215 ◽  
Author(s):  
R.C. Tatar ◽  
S. Rabii ◽  
N.A.W. Holzwarth
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Energy Band Structure

AB initio energy band structure of polysulfur nitride, (SN)x

1975 ◽  
Vol 55 (2) ◽  
pp. 107-108 ◽  
Author(s):  
M. Kertész ◽  
J. Koller ◽  
A. Ažman ◽  
S. Suhai
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Energy Band Structure

Energy band structure of the quasi-one-dimensional conductor NbS3

1991 ◽  
Vol 43 (3) ◽  
pp. 3969-3972 ◽  
Author(s):  
M.E Itkis ◽  
F.Ya Nad' ◽  
F Levy
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Energy Band Structure ◽  
One Dimensional

scholarly journals Extended-Hückel Energy Band Structures of Transition Metal Compounds with One-Dimensional Crystal Geometries Basic Equations and Computational Results for Bis(2 ,5-dimethyl-N ,N′-dicyanoquinonediimine) copper (I)

1987 ◽  
Vol 42 (8) ◽  
pp. 875-888
Author(s):  
Wolfhard Koch ◽  
Friedrich Franz Seelig
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Atomic Orbital ◽  
Energy Band Structure ◽  
Basis Sets ◽  
Band Structure Calculation ◽  
Metal Compounds ◽  
One Dimensional ◽  
Extended Hückel ◽  
Basic Equations

Using symmetry adapted basis sets of linearly combined Bloch sums, we summarize the basic equations for one-dimensional energy band structure calculations of extended-Hückel type such as SCC (Self-Consistence of Charge) and SCCC (Self-Consistence of Charge and Configuration). In addition to the considerable computational savings achievable by this technique, its main advantage is that band indexing difficulties can be systematically excluded. Furthermore, it turns out that backtransformations into the original atomic orbital basis are unnecessary throughout. As an illustrative example, we document the energy band structure of a one-dimensional model geometry of highly conducting bis(2,5-dimethyl-N,N′-dicyanoquinonediimine)copper(I) (2,5-DM-DCNQI)2Cu. In spite of its one-electron nature, the outlined energy band structure calculation method appears to be useful to rationalize the unusual electronic properties of this “organic metal”.

scholarly journals ENERGY BAND STRUCTURE OF AN ELECTRON IN A ONE-DIMENSIONAL PERIODIC POTENTIAL

2020 ◽  
Vol 4 (2) ◽  
pp. 420-424
Author(s):  
Ibrahim Bagudo ◽  
Abdullahi Tanimu
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Periodic Potential ◽  
Perfect Crystal ◽  
Energy Band Structure ◽  
Periodic Field ◽  
Reduced Representation ◽  
One Dimensional ◽  
Bloch’S Theorem ◽  
Work Done

      It has been observed that electron in a perfect crystal moves in a spatially periodic field of force due to the ions and the averaged effect of all the electrons. This work shows the investigative work done to determine the energy band structure of an electron in a one-dimensional periodic potential. The application of the Kronig-Penney model was applied to an electron state in a delta-like potential. To fully understand the Kronig-Penney model, the concept of Bloch’s theorem was first introduced to describe the conduction of electrons in solids. It has been found that the periodic potential introduces gaps in the reduced representation with an increasing number of potential well/barrier strengths. It has been observed that the regions of non-propagating states, which give rise to energy band gaps, become larger with decreasing values.

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