The intrinsic energy gap of crystalline trans-polyacetylene
نویسندگان
چکیده
منابع مشابه
First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain
In this work we have calculated the electronic states of the trans-polyacetylene (t-PA) molecule within the framework of Density Functional Theory (DFT). For this purpose we have used SIESTA code based on the DFT within the Local Density Approximation (LDA). Fully self-consistent Kohn-Sham functional was performed. We used the Ceperley-Alder (CA) form of the exchange-correlation Potential in LD...
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ژورنال
عنوان ژورنال: Synthetic Metals
سال: 1989
ISSN: 0379-6779
DOI: 10.1016/0379-6779(89)90694-2