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First principles study of the spontaneous electric polarization in

✍ Scribed by Stoeffler, Daniel

Book ID
122094660
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
430 KB
Volume
533
Category
Article
ISSN
0040-6090

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First-principles study of spontaneous po
First-principles study of spontaneous polarization in tetrathiafulvalene-p-chloranil (TTF-CA)
✍ Shoji Ishibashi; Kiyoyuki Terakura πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 381 KB

We have performed first-principles calculations on the organic compound tetrathiafulvalene-pchloranil (TTF-CA: TTF ΒΌ C 6 H 4 S 4 , CA ΒΌ C 6 Cl 4 O 2 ) in order to evaluate its spontaneous polarization. The obtained value on the experimental structure is 0:10 C=m 2 while it is 0:12 C=m 2 on the struc