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

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

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.

Ab initio and electron correlation corrected energy band structure of polymeric five-membered heterocycles

1993 ◽  
Vol 59 (1) ◽  
pp. 97-110 ◽  
Author(s):  
Hugo O. Villar ◽  
Peter Otto ◽  
Michel Dupuis ◽  
J. Ladik
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electron Correlation ◽  
Energy Band ◽  
Energy Band Structure

Ab initio energy band structure of polycytosine

1977 ◽  
Vol 61 (7) ◽  
pp. 487-489 ◽  
Author(s):  
S. Suhai ◽  
Ch. Merkel ◽  
J. Ladik
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Energy Band Structure
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