## Abstract The extended HΓΌckel method was employed to calculate electronic band structures in __trans__βpoly(__p__βphenylene benzobisthiazole) (__trans__βPBT) in an attempt to elucidate the packing and electronic properties of these chains in the crystalline state. The unitβcell energies thus calc
Calculation of electronic band structures for some rigid benzobisoxazole and benzobisthiazole polymers
β Scribed by Bhaumik, D. ;Mark, J. E.
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1983
- Tongue
- English
- Weight
- 319 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0098-1273
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π SIMILAR VOLUMES
## Nature of the physical problem Restrictions on the complexity of the problem The program calculates the energy bands and electronic Limited to cubic lattices. structure ofsolids. It is written to include two different atoms per unit cell. Typical running time 9 seconds per point for a 3 by 3 S
The electronic structures of the -Ln 2 S 3 (Ln β«Ψβ¬ La, Ce, Pr, and Nd) light rare earth sulfides are studied by means of the ab initio self consistent LMTO-ASA method in the tight-binding representation. Results show that the valence and the conduction bands are mainly S 3p and Ln 5d in character, r