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

被引：39
|
作者：
Ishibashi, Shoji [1 ]
Terakura, Kiyoyuki [2 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
[2] JAIST, RCIS, Nomi, Ishikawa 9231292, Japan
来源：
PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 11期
关键词：
Tetrathiafulvalene-p-chloranil (TTF-CA); First-principles calculation; Spontaneous polarization; IONIC PHASE-TRANSITION; CHARGE-TRANSFER; DISCOVERY; CRYSTALS;
D O I：
10.1016/j.physb.2009.11.019
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We have performed first-principles calculations on the organic compound tetrathiafulvalene-p-chloranil (TTF-CA TTF= C(6)H(4)S(4) CA = C(6)Cl(4)O(2)) in order to evaluate its spontaneous polarization The obtained value on the experimental structure is 0 10C/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 x 10(2) C/m(2) [E Collet PhD Thesis University of Rennes 1 1999] The origin of the calculated large spontaneous polarization is discussed (C) 2009 Elsevier B V All rights reserved
引用
收藏
页码：S338 / S340
页数：3
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