✦ LIBER ✦

First-principles study of spontaneous polarization in tetrathiafulvalene-p-chloranil (TTF-CA)

✍ Scribed by Shoji Ishibashi; Kiyoyuki Terakura

Book ID: 104081463
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 381 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2009.11.019

No coin nor oath required. For personal study only.

✦ Synopsis

We have performed first-principles calculations on the organic compound tetrathiafulvalene-pchloranil (TTF-CA: TTF ¼ C 6 H 4 S 4 , CA ¼ 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 structure with the computationally optimized atomic positions. These values are significantly larger than the existing experimental value of 0:4 Â 10 -2 C=m 2 [E. Collet, Ph.D. Thesis, University of Rennes 1, 1999]. The origin of the calculated large spontaneous polarization is discussed.

📜 SIMILAR VOLUMES

First principles study of the spontaneou

First principles study of the spontaneous electric polarization in

✍ Stoeffler, Daniel 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 430 KB

First-Principles Study of Spontaneous Po

First-Principles Study of Spontaneous Polarization in SbFeO 3

✍ Biao Zhang, Guang; Xu Wang, Yuan; Zhu Ren, Feng; Li Yan, Yu 📂 Article 📅 2012 🏛 Institute of Pure and Applied Physics 🌐 English ⚖ 966 KB

First-principles study of spontaneous po

First-principles study of spontaneous polarization in multiferroic BiFeO3

✍ Neaton, J.; Ederer, C.; Waghmare, U.; Spaldin, N.; Rabe, K. 📂 Article 📅 2005 🏛 The American Physical Society 🌐 English ⚖ 119 KB

First-principles density functional stud

First-principles density functional study of polarization–strain coupling in bismuth titanate

✍ Shah, S H; Bristowe, P D 📂 Article 📅 2010 🏛 Institute of Physics 🌐 English ⚖ 1003 KB

First-principles study of spontaneous po

First-principles study of spontaneous polarization and band gap bowing in Sc x Al y Ga 1 − x − y N alloys lattice-matched to GaN

✍ Shimada, Kazuhiro; Takouda, Masahiro; Hashiguchi, Yuuki; Chichibu, Shigefusa F; 📂 Article 📅 2012 🏛 Institute of Physics 🌐 English ⚖ 662 KB

Electronic Structure and Spontaneous Pol

Electronic Structure and Spontaneous Polarization in Sc x Al y Ga 1- x - y N Alloys Lattice-Matched to GaN: A First-Principles Study

✍ Shimada, Kazuhiro; Chichibu, Shigefusa F.; Hata, Masahiro; Sazawa, Hiroyuki; Tak 📂 Article 📅 2013 🏛 Institute of Pure and Applied Physics 🌐 English ⚖ 693 KB